1.0 2011-09-21 01:46:31 UTC 2015-07-21 06:59:33 UTC FDB028870 Entacapone Entacapone is an inhibitor drug of catechol O-methyltransferase, which catalyzes the reaction between catechol and S-adenosyl-L-methionine to produce guaiacol and S-adenosyl-L-homocysteine. [HMDB] (e)-a-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide (e)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide (e)-α-cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide 2-cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamide comtan Comtess Entacapona Entacaponum N,N-Diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide C14H15N3O5 305.286 305.101170605 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide 130929-57-6 CCN(CC)C(=O)C(=CC1=CC(=C(O)C(O)=C1)[N+]([O-])=O)C#N InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 JRURYQJSLYLRLN-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Hydroxycinnamic acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Carbonyl compounds Catechols Hydrocarbon derivatives Nitriles Nitroaromatic compounds Nitrobenzenes Nitrophenols Organic oxides Organic oxoazanium compounds Organic zwitterions Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Tertiary carboxylic acid amides 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Allyl-type 1,3-dipolar organic compound Aromatic homomonocyclic compound Benzenoid C-nitro compound Carbonitrile Carbonyl group Carboxamide group Carboxylic acid derivative Catechol Hydrocarbon derivative Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Nitrile Nitroaromatic compound Nitrobenzene Nitrophenol Organic 1,3-dipolar compound Organic nitro compound Organic nitrogen compound Organic oxide Organic oxoazanium Organic oxygen compound Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol Propargyl-type 1,3-dipolar organic compound Tertiary carboxylic acid amide Solid logp 2.50 ALOGPS logs -3.58 ALOGPS solubility 7.97e-02 g/l ALOGPS logp 1.63 ChemAxon pka_strongest_acidic 5.68 ChemAxon pka_strongest_basic -0.036 ChemAxon iupac 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide ChemAxon average_mass 305.286 ChemAxon mono_mass 305.101170605 ChemAxon smiles CCN(CC)C(=O)C(=CC1=CC(=C(O)C(O)=C1)[N+]([O-])=O)C#N ChemAxon formula C14H15N3O5 ChemAxon inchi InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3 ChemAxon inchikey JRURYQJSLYLRLN-UHFFFAOYSA-N ChemAxon polar_surface_area 130.38 ChemAxon refractivity 80.51 ChemAxon polarizability 29.03 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 113028 Specdb::CMs 126668 Specdb::CMs 863428 Specdb::CMs 863429 Specdb::CMs 863430 Specdb::CMs 863431 Specdb::CMs 863432 Specdb::CMs 863433 HMDB12226 4798 UDP-glucuronosyltransferase 1-9 O60656 UGT1A9