2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole

C18H25ClN2 — CID 63545213

IUPAC2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCC1CCCCC1
InChIInChI=1S/C18H25ClN2/c1-13-8-9-17-16(12-13)20-18(14(2)19)21(17)11-10-15-6-4-3-5-7-15/h8-9,12,14-15H,3-7,10-11H2,1-2H3
InChIKeyGORJHMIJAFPMAM-UHFFFAOYSA-N
MW304.87 g/mol
LogP5.61
Rot. Bonds4

About 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole

2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole (PubChem CID 63545213) has the molecular formula C18H25ClN2 and a molecular weight of 304.87 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
PubChem CID63545213
Molecular FormulaC18H25ClN2
Molecular Weight304.87 g/mol
Exact Mass304.17
IUPAC Name2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(C(C)Cl)n2CCC1CCCCC1
InChIInChI=1S/C18H25ClN2/c1-13-8-9-17-16(12-13)20-18(14(2)19)21(17)11-10-15-6-4-3-5-7-15/h8-9,12,14-15H,3-7,10-11H2,1-2H3
InChIKeyGORJHMIJAFPMAM-UHFFFAOYSA-N
XLogP5.61
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.87
LogP ≤ 55.61
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-(2-cyclohexylethyl)-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole (CID 63545213) is 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(C(C)Cl)n2CCC1CCCCC1.
What is the InChIKey of 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole?
The InChIKey is GORJHMIJAFPMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2/c1-13-8-9-17-16(12-13)20-18(14(2)19)21(17)11-10-15-6-4-3-5-7-15/h8-9,12,14-15H,3-7,10-11H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole?
2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole has a molecular weight of 304.87 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(2-cyclohexylethyl)-5-methylbenzimidazole is sourced from PubChem (CID 63545213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).