3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile

C17H21N3 — CID 143699867

IUPAC3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
SMILESCC1CCCC(Cc2nc3ccc(C#N)cc3n2C)C1
InChIInChI=1S/C17H21N3/c1-12-4-3-5-13(8-12)10-17-19-15-7-6-14(11-18)9-16(15)20(17)2/h6-7,9,12-13H,3-5,8,10H2,1-2H3
InChIKeyPZOMUUMELPRKQA-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.81
Rot. Bonds2

About 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile

3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile (PubChem CID 143699867) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
PubChem CID143699867
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile
SMILESCC1CCCC(Cc2nc3ccc(C#N)cc3n2C)C1
InChIInChI=1S/C17H21N3/c1-12-4-3-5-13(8-12)10-17-19-15-7-6-14(11-18)9-16(15)20(17)2/h6-7,9,12-13H,3-5,8,10H2,1-2H3
InChIKeyPZOMUUMELPRKQA-UHFFFAOYSA-N
XLogP3.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cyclopropylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712508
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
2-(2-bicyclo[2.2.1]heptanylmethyl)-3-methylbenzimidazole-5-carbonitrile
CID 104712269
3-methyl-2-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carbonitrile
CID 104712740
3-methyl-2-[2-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712445
3-methyl-2-(methylaminomethyl)benzimidazole-5-carbonitrile
CID 84619675
2-[2-(cyclopropylamino)ethyl]-3-methylbenzimidazole-5-carbonitrile
CID 84629734
3-methyl-2-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 104712752
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
[2-(cyclobutylmethyl)-3-methylbenzimidazol-5-yl]methanamine
CID 103167106
2-butyl-3-methylbenzimidazole-5-carbonitrile
CID 104712322
2-(chloromethyl)-3-(3,5-dimethylcyclohexyl)benzimidazole-5-carbonitrile
CID 104715836

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile (CID 143699867) is 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile is CC1CCCC(Cc2nc3ccc(C#N)cc3n2C)C1.
What is the InChIKey of 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile?
The InChIKey is PZOMUUMELPRKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-12-4-3-5-13(8-12)10-17-19-15-7-6-14(11-18)9-16(15)20(17)2/h6-7,9,12-13H,3-5,8,10H2,1-2H3.
What are the key properties of 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile?
3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile has a molecular weight of 267.38 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylcyclohexyl)methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 143699867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).