Basic information
- CAS
116314-67-1- Standard SMILES
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1- InChIKey
JRURYQJSLYLRLN-BJMVGYQFSA-N- Molecular formula
- C14H15N3O5
- Average molar mass
- 305.29 g/mol
- Monoisotopic mass
- 305.10117059
Names & identifiers
- Preferred name
- Entacapone
- IUPAC
- (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
- English name
- Entacapone
- Molecular weight
- 0
Names & synonyms
ENTACAPONE130929-57-6ComtanComtessEntacaponaEntacaponumOR-611(E)-EntacaponeEntacapone tevaEntacapone orionDTXSID5046439(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
Show more names
C071192Novartis brand of entacaponeN,N-Diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)acrylamide2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-
2-Propenamide, 2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-, (2E)-(E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide(E)-2-cyano-3-(3,4-dihydroxy-5-nitro-phenyl)-N,N-diethyl-prop-2-enamide4975G9NM6TN,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide2-Cyano-N,N-diethyl-3-(3,4-dihydroxy-5-nitrophenyl)propenamideCHEBI:4798DTXCID3026439
Database identifiers
- CAS
116314-67-1、130929-57-6- PubChem CID
- 5281081
- DTXSID
DTXSID5046439- ChEMBL
CHEMBL953- ChEBI
CHEBI:4798- UNII
- 4975G9NM6T
- EC Number
- 603-449-6
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 500
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
Jai Radhe Sales+(91)-(79)-26431096/65255722 · [email protected]
LGM Pharma1-(800)-881-8210 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
浙江海洲制药有限公司0576-88221739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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