1.0 2016-10-03 18:34:32 UTC 2020-04-22 15:49:09 UTC BMDB0012226 BMDB12226 Entacapone (e)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide Comtan Comtess Entacapona Entacaponum N,N-Diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide (e)-a-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 Orion brand OF entacapone Novartis brand OF entacapone C14H15N3O5 305.286 305.101170605 (2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide entacapone 130929-57-6 CCN(CC)C(=O)C(=C\C1=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/b10-5+ JRURYQJSLYLRLN-BJMVGYQFSA-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. Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Hydroxycinnamic acids and derivatives 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 Aromatic homomonocyclic compounds catechols monocarboxylic acid amide nitrile Solid logp 2.50 ALOGPS logs -3.58 ALOGPS logp 1.63 ChemAxon pka_strongest_acidic 5.68 ChemAxon pka_strongest_basic -0.036 ChemAxon iupac (2E)-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(=C\C1=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/b10-5+ ChemAxon inchikey JRURYQJSLYLRLN-BJMVGYQFSA-N ChemAxon polar_surface_area 130.38 ChemAxon refractivity 80.51 ChemAxon polarizability 29.48 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 11867 Specdb::CMs 39874 Specdb::CMs 168204 Specdb::MsMs 103716 Specdb::MsMs 103717 Specdb::MsMs 103718 Specdb::MsMs 169830 Specdb::MsMs 169831 Specdb::MsMs 169832 Specdb::MsMs 374355 Specdb::MsMs 450905 Specdb::MsMs 2750053 Specdb::MsMs 2750054 Specdb::MsMs 2750055 Specdb::MsMs 2928850 Specdb::MsMs 2928851 Specdb::MsMs 2928852 FDB028870 DB00494 4444537 C07943 4798 5281081 CPD-7662 Entacapone