4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile

C20H21N3O — CID 94757379

IUPAC4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
SMILESCOc1cccc(-c2nc3cc(C)c(C)cc3n2CCCC#N)c1
InChIInChI=1S/C20H21N3O/c1-14-11-18-19(12-15(14)2)23(10-5-4-9-21)20(22-18)16-7-6-8-17(13-16)24-3/h6-8,11-13H,4-5,10H2,1-3H3
InChIKeyJKULSBAKXYZHOG-UHFFFAOYSA-N
MW319.41 g/mol
LogP4.63
Rot. Bonds5

About 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile

4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile (PubChem CID 94757379) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
PubChem CID94757379
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
SMILESCOc1cccc(-c2nc3cc(C)c(C)cc3n2CCCC#N)c1
InChIInChI=1S/C20H21N3O/c1-14-11-18-19(12-15(14)2)23(10-5-4-9-21)20(22-18)16-7-6-8-17(13-16)24-3/h6-8,11-13H,4-5,10H2,1-3H3
InChIKeyJKULSBAKXYZHOG-UHFFFAOYSA-N
XLogP4.63
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]acetonitrile
CID 39157929
4-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]butanenitrile
CID 82150464
4-[2-(3,4-difluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile
CID 82150475
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanenitrile
CID 82145204
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
2-(3-methoxyphenyl)-1-[4-(2-methylphenoxy)butyl]benzimidazole
CID 17001768
4-[2-(2,6-dimethoxyphenyl)benzimidazol-1-yl]butanenitrile
CID 94757352
4-(2-phenylbenzimidazol-1-yl)butanenitrile
CID 82150408
3-[2-(3-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]propan-1-ol
CID 94756196
3-(1-butyl-5-methoxybenzimidazol-2-yl)aniline
CID 82334366
2-(3-methoxyphenyl)-1-(3-naphthalen-2-yloxypropyl)benzimidazole
CID 17001765

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile (CID 94757379) is 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile is COc1cccc(-c2nc3cc(C)c(C)cc3n2CCCC#N)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
The InChIKey is JKULSBAKXYZHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c1-14-11-18-19(12-15(14)2)23(10-5-4-9-21)20(22-18)16-7-6-8-17(13-16)24-3/h6-8,11-13H,4-5,10H2,1-3H3.
What are the key properties of 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile?
4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile has a molecular weight of 319.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 94757379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).