2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole

C18H25ClN2 — CID 115553608

IUPAC2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(C3CCC(C)C(C)C3)c12
InChIInChI=1S/C18H25ClN2/c1-11-8-9-15(10-13(11)3)21-17-12(2)6-5-7-16(17)20-18(21)14(4)19/h5-7,11,13-15H,8-10H2,1-4H3
InChIKeyDXWXKAAWRWVNJG-UHFFFAOYSA-N
MW304.87 g/mol
LogP5.64
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole

2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole (PubChem CID 115553608) has the molecular formula C18H25ClN2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole
PubChem CID115553608
Molecular FormulaC18H25ClN2
Molecular Weight304.87 g/mol
Exact Mass304.17
IUPAC Name2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(C3CCC(C)C(C)C3)c12
InChIInChI=1S/C18H25ClN2/c1-11-8-9-15(10-13(11)3)21-17-12(2)6-5-7-16(17)20-18(21)14(4)19/h5-7,11,13-15H,8-10H2,1-4H3
InChIKeyDXWXKAAWRWVNJG-UHFFFAOYSA-N
XLogP5.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.87
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole (CID 115553608) is 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole is Cc1cccc2nc(C(C)Cl)n(C3CCC(C)C(C)C3)c12.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole?
The InChIKey is DXWXKAAWRWVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-11-8-9-15(10-13(11)3)21-17-12(2)6-5-7-16(17)20-18(21)14(4)19/h5-7,11,13-15H,8-10H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole?
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole has a molecular weight of 304.87 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole is sourced from PubChem (CID 115553608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).