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

C16H18ClN3O — CID 104719711

IUPAC2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CCOC1CCCC1
InChIInChI=1S/C16H18ClN3O/c17-10-15-19-16-12(11-18)4-3-7-14(16)20(15)8-9-21-13-5-1-2-6-13/h3-4,7,13H,1-2,5-6,8-10H2
InChIKeyUJWMEZKALWABHP-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.61
Rot. Bonds5

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

2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile (PubChem CID 104719711) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
PubChem CID104719711
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile
SMILESN#Cc1cccc2c1nc(CCl)n2CCOC1CCCC1
InChIInChI=1S/C16H18ClN3O/c17-10-15-19-16-12(11-18)4-3-7-14(16)20(15)8-9-21-13-5-1-2-6-13/h3-4,7,13H,1-2,5-6,8-10H2
InChIKeyUJWMEZKALWABHP-UHFFFAOYSA-N
XLogP3.61
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(2-methoxyethyl)benzimidazole-4-carbonitrile
CID 104719238
2-(chloromethyl)-1-(3-propoxypropyl)benzimidazole-4-carbonitrile
CID 104719884
2-(chloromethyl)-1-(thian-2-ylmethyl)benzimidazole-4-carbonitrile
CID 104719842
2-(chloromethyl)-1-(2-methylsulfanylethyl)benzimidazole-4-carbonitrile
CID 104719720
2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carbonitrile
CID 104719425
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(2-chloroethyl)-1-[2-(oxolan-2-yl)ethyl]benzimidazole-4-carbonitrile
CID 104719543
2-(chloromethyl)-1-(2,6-dimethylpiperidin-1-yl)benzimidazole-4-carbonitrile
CID 104719893
2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole-4-carbonitrile
CID 104719797
7-chloro-2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole
CID 63827569
2-(chloromethyl)-1-[2-[ethyl(propyl)amino]ethyl]benzimidazole-4-carbonitrile
CID 106004632
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]benzimidazole-4-carbonitrile
CID 104719153

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile (CID 104719711) is 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile is N#Cc1cccc2c1nc(CCl)n2CCOC1CCCC1.
What is the InChIKey of 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile?
The InChIKey is UJWMEZKALWABHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-10-15-19-16-12(11-18)4-3-7-14(16)20(15)8-9-21-13-5-1-2-6-13/h3-4,7,13H,1-2,5-6,8-10H2.
What are the key properties of 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile?
2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile has a molecular weight of 303.79 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-cyclopentyloxyethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).