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Verapamil

CAT: 0127-OR1026231-04Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1026231-04Size:5 g
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CAS Number
52-53-9
Synonyms
2- (3,4-dimethoxyphenyl) -5-[2- (3,4-dimethoxyphenyl) ethyl-methylamino]-2-propan-2-ylpentanenitrile
Purity
98%
Smiles
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC

Chemical Information

Verapamil

2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile is 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. It is a nitrile, an aromatic ether, a polyether and a tertiary amino compound.

CAS Number52-53-9
PubChem CID2520
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
Molecular FormulaC27H38N2O4
Molecular Weight454.6
XLogP3.8
Topological Polar Surface Area64
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Heavy Atom Count33
Formal Charge0
Complexity606
SMILES
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC
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
Chemical Structure
2D Structure
2D structure of Verapamil
CAS: 52-53-9
CID: 2520
Formula: C27H38N2O4
MW: 454.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.6
XLogP33.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count13
Exact Mass454.28315770
Monoisotopic Mass454.28315770
Topological Polar Surface Area64 Ų
Heavy Atom Count33
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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