4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole

C16H20Cl2N2 — CID 107414431

IUPAC4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCC1CCC(Cn2c(CCCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H20Cl2N2/c1-11-5-6-12(9-11)10-20-14-4-2-3-13(18)16(14)19-15(20)7-8-17/h2-4,11-12H,5-10H2,1H3
InChIKeyGSXHLRYWNOWMPB-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.91
Rot. Bonds4

About 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole

4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole (PubChem CID 107414431) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
PubChem CID107414431
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCC1CCC(Cn2c(CCCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C16H20Cl2N2/c1-11-5-6-12(9-11)10-20-14-4-2-3-13(18)16(14)19-15(20)7-8-17/h2-4,11-12H,5-10H2,1H3
InChIKeyGSXHLRYWNOWMPB-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
CID 104837714
2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414406
4-chloro-2-(2-chloroethyl)-1-[(2,2-dimethylcyclopropyl)methyl]benzimidazole
CID 114109116
4-chloro-1-[(4-methylcyclohexyl)methyl]benzimidazol-2-amine
CID 104837112
2-(2-chloroethyl)-5-methyl-3-[(3-methylcyclopentyl)methyl]imidazo[4,5-b]pyridine
CID 107414374
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
4-chloro-2-(2-chloroethyl)-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906979
4-chloro-2-(2-chloroethyl)-1-(2-phenylethyl)benzimidazole
CID 104837381
4-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837771

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole (CID 107414431) is 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole is CC1CCC(Cn2c(CCCl)nc3c(Cl)cccc32)C1.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The InChIKey is GSXHLRYWNOWMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-11-5-6-12(9-11)10-20-14-4-2-3-13(18)16(14)19-15(20)7-8-17/h2-4,11-12H,5-10H2,1H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole has a molecular weight of 311.26 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole is sourced from PubChem (CID 107414431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).