2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole

C17H23ClN2O — CID 107419705

IUPAC2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole
SMILESCOc1ccc2nc(C(C)Cl)n(CC3CCCC3C)c2c1
InChIInChI=1S/C17H23ClN2O/c1-11-5-4-6-13(11)10-20-16-9-14(21-3)7-8-15(16)19-17(20)12(2)18/h7-9,11-13H,4-6,10H2,1-3H3
InChIKeyOIFZCAFLLNUMBZ-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.78
Rot. Bonds4

About 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole

2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole (PubChem CID 107419705) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole
PubChem CID107419705
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole
SMILESCOc1ccc2nc(C(C)Cl)n(CC3CCCC3C)c2c1
InChIInChI=1S/C17H23ClN2O/c1-11-5-4-6-13(11)10-20-16-9-14(21-3)7-8-15(16)19-17(20)12(2)18/h7-9,11-13H,4-6,10H2,1-3H3
InChIKeyOIFZCAFLLNUMBZ-UHFFFAOYSA-N
XLogP4.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.78
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-(1-chloroethyl)-3-[(2-methylcyclopentyl)methyl]benzimidazole-5-carbonitrile
CID 107419733
2-(1-chloroethyl)-6-methoxy-1-(thian-2-ylmethyl)benzimidazole
CID 80609587
6-chloro-2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 115471062
3-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106406979
2-[[2-(1-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375699
2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 43667459
6-bromo-2-(1-chloroethyl)-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585799
2-(1-chloroethyl)-1-(cyclopentylmethyl)-5-fluoro-6-methoxybenzimidazole
CID 63599299
2-(1-chloroethyl)-6-fluoro-1-(oxolan-2-ylmethyl)benzimidazole
CID 62378406
2-(1-chloroethyl)-6-fluoro-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585779
2-(1-chloroethyl)-3-(thian-2-ylmethyl)benzimidazole-5-carbonitrile
CID 104715901
6-bromo-2-(1-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479145

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole (CID 107419705) is 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole is COc1ccc2nc(C(C)Cl)n(CC3CCCC3C)c2c1.
What is the InChIKey of 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole?
The InChIKey is OIFZCAFLLNUMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-11-5-4-6-13(11)10-20-16-9-14(21-3)7-8-15(16)19-17(20)12(2)18/h7-9,11-13H,4-6,10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole?
2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole has a molecular weight of 306.84 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-methoxy-1-[(2-methylcyclopentyl)methyl]benzimidazole is sourced from PubChem (CID 107419705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).