loading...| Preferred Name |
entacapone |
|
| Synonyms |
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide Entacapone entacaponum Comtan Comtess entacapona (E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide entacapone |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_4798 |
|
| charge |
0 |
|
| database_cross_reference |
PMID:15698633 PMID:11732751 Reaxys:8158723 PMID:15992091 Patent:US6599530 PMID:11586115 KEGG:D00781 Patent:US5135950 PMID:12952501 Drug_Central:1018 PMID:15878587 PMID:11244274 Wikipedia:Entacapone Patent:WO2005063693 PMID:15875340 PMID:19578428 KEGG:C07943 DrugBank:DB00494 PMID:19879254 CAS:130929-57-6 Patent:EP426468 |
|
| definition |
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. |
|
| formula |
C14H15N3O5 |
|
| has exact synonym |
(2E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide Entacapone |
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_35470 |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
entacaponum Comtan Comtess entacapona (E)-alpha-Cyano-N,N-diethyl-3,4-dihydroxy-5-nitrocinnamamide N,N-diethyl-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl) acrylamide entacapone |
|
| id |
CHEBI:4798 |
|
| in_subset | ||
| 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+ |
|
| inchikey |
JRURYQJSLYLRLN-BJMVGYQFSA-N |
|
| label |
entacapone |
|
| mass |
305.28612 |
|
| monoisotopicmass |
305.10117 |
|
| notation |
CHEBI:4798 |
|
| prefLabel |
entacapone |
|
| smiles |
CCN(CC)C(=O)C(\C#N)=C\c1cc(O)c(O)c(c1)[N+]([O-])=O |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_86421 http://purl.obolibrary.org/obo/CHEBI_33566 |