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

C16H20Cl2N2 — CID 107414365

IUPAC5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCC1CCC(Cn2c(C(C)Cl)nc3cc(Cl)ccc32)C1
InChIInChI=1S/C16H20Cl2N2/c1-10-3-4-12(7-10)9-20-15-6-5-13(18)8-14(15)19-16(20)11(2)17/h5-6,8,10-12H,3-4,7,9H2,1-2H3
InChIKeyMHGCXJDZEAGKOW-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.43
Rot. Bonds3

About 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole

5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole (PubChem CID 107414365) has the molecular formula C16H20Cl2N2 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
PubChem CID107414365
Molecular FormulaC16H20Cl2N2
Molecular Weight311.26 g/mol
Exact Mass310.10
IUPAC Name5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole
SMILESCC1CCC(Cn2c(C(C)Cl)nc3cc(Cl)ccc32)C1
InChIInChI=1S/C16H20Cl2N2/c1-10-3-4-12(7-10)9-20-15-6-5-13(18)8-14(15)19-16(20)11(2)17/h5-6,8,10-12H,3-4,7,9H2,1-2H3
InChIKeyMHGCXJDZEAGKOW-UHFFFAOYSA-N
XLogP5.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.43
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

2-(1-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414438
6-chloro-2-(1-chloroethyl)-1-(cyclopropylmethyl)benzimidazole
CID 115470751
6-bromo-2-(1-chloroethyl)-5-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414410
2-(1-chloroethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414370
6-chloro-2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 115471062
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
5-chloro-2-(1-chloroethyl)-1-(2-cyclopentyloxyethyl)benzimidazole
CID 63827040
2-(1-chloroethyl)-1-(cyclobutylmethyl)benzimidazole
CID 43667459
5-chloro-2-[(1S)-1-chloroethyl]-1-propan-2-ylbenzimidazole
CID 93258606
4-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
5-[[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420492
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole (CID 107414365) is 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole is CC1CCC(Cn2c(C(C)Cl)nc3cc(Cl)ccc32)C1.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
The InChIKey is MHGCXJDZEAGKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2/c1-10-3-4-12(7-10)9-20-15-6-5-13(18)8-14(15)19-16(20)11(2)17/h5-6,8,10-12H,3-4,7,9H2,1-2H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole?
5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole has a molecular weight of 311.26 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-1-[(3-methylcyclopentyl)methyl]benzimidazole is sourced from PubChem (CID 107414365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).