2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile

C18H17N3O — CID 39157929

IUPAC2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile
SMILESCOc1cccc(-c2nc3cc(C)c(C)cc3n2CC#N)c1
InChIInChI=1S/C18H17N3O/c1-12-9-16-17(10-13(12)2)21(8-7-19)18(20-16)14-5-4-6-15(11-14)22-3/h4-6,9-11H,8H2,1-3H3
InChIKeyCUUWWIMLVYAUQH-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.85
Rot. Bonds3

About 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile

2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile (PubChem CID 39157929) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile
PubChem CID39157929
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile
SMILESCOc1cccc(-c2nc3cc(C)c(C)cc3n2CC#N)c1
InChIInChI=1S/C18H17N3O/c1-12-9-16-17(10-13(12)2)21(8-7-19)18(20-16)14-5-4-6-15(11-14)22-3/h4-6,9-11H,8H2,1-3H3
InChIKeyCUUWWIMLVYAUQH-UHFFFAOYSA-N
XLogP3.85
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 94757379
2-[2-(3-fluorophenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748447
2-(5,6-dimethoxy-2-pyridin-3-ylbenzimidazol-1-yl)acetonitrile
CID 39158040
2-[2-(3-amino-4-methylphenyl)-5,6-dimethoxybenzimidazol-1-yl]acetonitrile
CID 94748514
2-[5,6-difluoro-2-(3-methylphenyl)benzimidazol-1-yl]acetonitrile
CID 82146203
2-[2-(2-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile
CID 39157949
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetonitrile
CID 39157826
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
1-[2-(2,6-dimethylphenoxy)ethyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001717
3-[2-(3-methoxyphenyl)benzimidazol-1-yl]propanethioamide
CID 94756511
2-[3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazol-4-yl]acetonitrile
CID 15099395

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile?
The IUPAC name of 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile (CID 39157929) is 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile is COc1cccc(-c2nc3cc(C)c(C)cc3n2CC#N)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile?
The InChIKey is CUUWWIMLVYAUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-12-9-16-17(10-13(12)2)21(8-7-19)18(20-16)14-5-4-6-15(11-14)22-3/h4-6,9-11H,8H2,1-3H3.
What are the key properties of 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile?
2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile has a molecular weight of 291.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile is sourced from PubChem (CID 39157929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).