CHEBI:77733 - 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
ChEBI ID CHEBI:77733
Definition A tertiary amino compound that is 3,4-dimethoxyphenylethylamine in which the hydrogens attached to the nitrogen are replaced by a methyl group and a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C27H38N2O4
Net Charge 0
Average Mass 454.60160
Monoisotopic Mass 454.283
InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
InChIKey SGTNSNPWRIOYBX-UHFFFAOYSA-N
SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
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ChEBI Ontology
Outgoing 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (CHEBI:77733) is a aromatic ether (CHEBI:35618)
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (CHEBI:77733) is a nitrile (CHEBI:18379)
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (CHEBI:77733) is a polyether (CHEBI:46774)
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (CHEBI:77733) is a tertiary amino compound (CHEBI:50996)
Incoming (S)-verapamil (CHEBI:77736) is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (CHEBI:77733)
dexverapamil (CHEBI:77734) is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile (CHEBI:77733)
IUPAC Name
2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile
Manual Xrefs Databases
C07188 KEGG COMPOUND
D02356 KEGG DRUG
LSM-1298 LINCS
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Registry Number Type Source
52-53-9 CAS Registry Number KEGG COMPOUND
Last Modified
24 February 2016
General Comment
2014-03-17 This is the entry for the entity with unspecified stereochemistry. There are separate entries for the individual enantiomers (dexverapamil and (S)-verapamil) and for the racemate (verapamil).