2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole

C16H20ClIN2 — CID 66081652

IUPAC2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1(C)CCCCC1
InChIInChI=1S/C16H20ClIN2/c1-11(17)15-19-13-10-12(18)6-7-14(13)20(15)16(2)8-4-3-5-9-16/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyURYKOKPDBQPVHT-UHFFFAOYSA-N
MW402.71 g/mol
LogP5.62
Rot. Bonds2

About 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole

2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole (PubChem CID 66081652) has the molecular formula C16H20ClIN2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
PubChem CID66081652
Molecular FormulaC16H20ClIN2
Molecular Weight402.71 g/mol
Exact Mass402.04
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1(C)CCCCC1
InChIInChI=1S/C16H20ClIN2/c1-11(17)15-19-13-10-12(18)6-7-14(13)20(15)16(2)8-4-3-5-9-16/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyURYKOKPDBQPVHT-UHFFFAOYSA-N
XLogP5.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-chloroethyl)-3-(1-methylcyclopentyl)benzimidazole-5-carbonitrile
CID 104715834
2-(1-chloroethyl)-5-iodo-1-[(2-methylthiolan-2-yl)methyl]benzimidazole
CID 80723973
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
CID 66082667
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
CID 83019195
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644
2-(1-chloroethyl)-5-fluoro-1-(3-methyloxolan-3-yl)benzimidazole
CID 113482198
2-(1-chloroethyl)-5-iodo-1-(5-methylhexan-2-yl)benzimidazole
CID 66081871
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-1-(2-chlorophenyl)-5-iodobenzimidazole
CID 66081230
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
CID 66081655

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole (CID 66081652) is 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1C1(C)CCCCC1.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole?
The InChIKey is URYKOKPDBQPVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN2/c1-11(17)15-19-13-10-12(18)6-7-14(13)20(15)16(2)8-4-3-5-9-16/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole has a molecular weight of 402.71 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole is sourced from PubChem (CID 66081652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).