Entacapone
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Molecular Identity
Entacapone
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
PubChem CID: 5281081
Entacapone is a monocarboxylic acid amide that is N,N-diethylprop-2-enamide in which the hydrogen at position 2 is substituted by a cyano group and the hydrogen at the 3E position is substituted by a 3,4-dihydroxy-5-nitrophenyl group. It has a role as a central nervous system drug, an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor, an antiparkinson drug and an antidyskinesia agent. It is a nitrile, a monocarboxylic acid amide, a member of catechols and a member of 2-nitrophenols.
2D Structure
Properties
C14H15N3O5
Molecular Formula
305.29
Molecular Weight
g/mol
305.1012
Exact Mass
Da
2.1
XLogP
Drug-like (Lipinski: < 5)
130
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
6
H-Bond Acceptors
500
Complexity
SMILES
Canonical SMILES
SMILES: CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#NIsomeric SMILES
SMILES: CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#NSynonyms(20)
ENTACAPONE130929-57-6ComtanComtessEntacaponaEntacaponumOR-611(E)-EntacaponeEntacapone tevaEntacapone orionDTXSID5046439(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)-(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide
Data from PubChem (NCBI)
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Drug Network
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