<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:06:03 UTC</creation_date>
  <update_date>2025-11-18 22:54:43 UTC</update_date>
  <accession>FDB004016</accession>
  <name>Arachin</name>
  <description>Arachin is a member of the class of compounds known as quinazolinamines. Quinazolinamines are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. Arachin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Arachin can be found in peanut, which makes arachin a potential biomarker for the consumption of this food product. Kodashim or Kod'shim or Qodhashim (Hebrew: קדשים‎ "Holy Things") is the fifth Order in the Mishnah (also the Tosefta and Talmud). Of the six Orders of the Mishnah, it is the third longest. Kodoshim deals largely with the religious service within the Temple in Jerusalem, the qorbanot ("sacrificial offerings"), and other subjects considered or related to these "Holy Things" .</description>
  <synonyms>
  </synonyms>
  <chemical_formula>C21H23N3O2</chemical_formula>
  <average_molecular_weight>349.4262</average_molecular_weight>
  <monisotopic_moleculate_weight>349.179026995</monisotopic_moleculate_weight>
  <iupac_name>2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1,2-dihydroquinazolin-2-ylidene]cyclohexa-2,4-dien-1-one</iupac_name>
  <traditional_iupac>2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one</traditional_iupac>
  <cas_registry_number/>
  <smiles>COC1=CC=C\C(=C2\NC3=CC=CC=C3C(=N2)N2CCCCC2C)C1=O</smiles>
  <inchi>InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,22H,5-6,8,13H2,1-2H3/b20-16+</inchi>
  <inchikey>KTIOABYZDCQABV-CAPFRKAQSA-N</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.</description>
    <direct_parent>Quinazolinamines</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Diazanaphthalenes</class>
    <sub_class>Benzodiazines</sub_class>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Benzenoids</alternative_parent>
      <alternative_parent>Carboxamidines</alternative_parent>
      <alternative_parent>Carboximidamides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Imidolactams</alternative_parent>
      <alternative_parent>Ketene acetals</alternative_parent>
      <alternative_parent>O-quinomethanes</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Piperidines</alternative_parent>
      <alternative_parent>Propargyl-type 1,3-dipolar organic compounds</alternative_parent>
      <alternative_parent>Secondary alkylarylamines</alternative_parent>
      <alternative_parent>Vinylogous amides</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Amidine</substituent>
      <substituent>Amine</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboximidamide</substituent>
      <substituent>Carboxylic acid amidine</substituent>
      <substituent>Cyclic ketone</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Imidolactam</substituent>
      <substituent>Ketene acetal or derivatives</substituent>
      <substituent>Ketone</substituent>
      <substituent>O-quinomethane</substituent>
      <substituent>Organic 1,3-dipolar compound</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Piperidine</substituent>
      <substituent>Propargyl-type 1,3-dipolar organic compound</substituent>
      <substituent>Quinazolinamine</substituent>
      <substituent>Quinomethane</substituent>
      <substituent>Secondary aliphatic/aromatic amine</substituent>
      <substituent>Secondary amine</substituent>
      <substituent>Vinylogous amide</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.93</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-3.59</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.05e-02 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>3.23</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_acidic</kind>
    <value>11.38</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>pka_strongest_basic</kind>
    <value>6.97</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>2-methoxy-6-[(2E)-4-(2-methylpiperidin-1-yl)-1,2-dihydroquinazolin-2-ylidene]cyclohexa-2,4-dien-1-one</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>349.4262</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>349.179026995</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>COC1=CC=C\C(=C2\NC3=CC=CC=C3C(=N2)N2CCCCC2C)C1=O</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C21H23N3O2</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C21H23N3O2/c1-14-8-5-6-13-24(14)21-15-9-3-4-11-17(15)22-20(23-21)16-10-7-12-18(26-2)19(16)25/h3-4,7,9-12,14,22H,5-6,8,13H2,1-2H3/b20-16+</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>KTIOABYZDCQABV-CAPFRKAQSA-N</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>53.93</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>117.32</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>38.6</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>acceptor_count</kind>
    <value>5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>donor_count</kind>
    <value>1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>physiological_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formal_charge</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>76707</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>76708</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>76709</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>136611</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>136612</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>136613</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599801</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599802</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599803</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599804</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599805</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>3599806</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id/>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
  </general_references>
  <foods>
    <food>
      <name>Peanut</name>
      <food_type>Type 1</food_type>
      <category>specific</category>
      <name_scientific>Arachis hypogaea</name_scientific>
      <ncbi_taxonomy_id>3818</ncbi_taxonomy_id>
    </food>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
