2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile

C17H20ClN3 — CID 104719479

IUPAC2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
SMILESCCC1CCC(n2c(CCl)nc3c(C#N)cccc32)CC1
InChIInChI=1S/C17H20ClN3/c1-2-12-6-8-14(9-7-12)21-15-5-3-4-13(11-19)17(15)20-16(21)10-18/h3-5,12,14H,2,6-10H2,1H3
InChIKeyPVRYPYOBFJIXGW-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.79
Rot. Bonds3

About 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile

2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile (PubChem CID 104719479) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
PubChem CID104719479
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
SMILESCCC1CCC(n2c(CCl)nc3c(C#N)cccc32)CC1
InChIInChI=1S/C17H20ClN3/c1-2-12-6-8-14(9-7-12)21-15-5-3-4-13(11-19)17(15)20-16(21)10-18/h3-5,12,14H,2,6-10H2,1H3
InChIKeyPVRYPYOBFJIXGW-UHFFFAOYSA-N
XLogP4.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile
CID 104718816
2-(2-chloroethyl)-1-cyclobutylbenzimidazole-4-carbonitrile
CID 113445072
2-(chloromethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole-4-carbonitrile
CID 104719821
2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile
CID 104719893
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(2-chloroethyl)-1-(1-cyclopropylbutan-2-yl)benzimidazole-4-carbonitrile
CID 104719729
2-(chloromethyl)-1-propan-2-ylbenzimidazole-4-carbonitrile
CID 104719165
2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
CID 115509297
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
2-amino-1-(4-hydroxycyclohexyl)benzimidazole-4-carbonitrile
CID 104718653
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719842

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile (CID 104719479) is 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile is CCC1CCC(n2c(CCl)nc3c(C#N)cccc32)CC1.
What is the InChIKey of 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile?
The InChIKey is PVRYPYOBFJIXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-2-12-6-8-14(9-7-12)21-15-5-3-4-13(11-19)17(15)20-16(21)10-18/h3-5,12,14H,2,6-10H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile has a molecular weight of 301.82 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).