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

C17H22ClIN2 — CID 66080253

IUPAC2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
SMILESClCCc1nc2cc(I)ccc2n1CCC1CCCCC1
InChIInChI=1S/C17H22ClIN2/c18-10-8-17-20-15-12-14(19)6-7-16(15)21(17)11-9-13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2
InChIKeyLAASLTVITHIFTK-UHFFFAOYSA-N
MW416.73 g/mol
LogP5.39
Rot. Bonds5

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

2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole (PubChem CID 66080253) has the molecular formula C17H22ClIN2 and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
PubChem CID66080253
Molecular FormulaC17H22ClIN2
Molecular Weight416.73 g/mol
Exact Mass416.05
IUPAC Name2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
SMILESClCCc1nc2cc(I)ccc2n1CCC1CCCCC1
InChIInChI=1S/C17H22ClIN2/c18-10-8-17-20-15-12-14(19)6-7-16(15)21(17)11-9-13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2
InChIKeyLAASLTVITHIFTK-UHFFFAOYSA-N
XLogP5.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 55.39
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'}

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Related Compounds

2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
6-bromo-2-(2-chloroethyl)-1-(2-cyclohexylethyl)benzimidazole
CID 65344662
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5,6-dimethoxybenzimidazole
CID 83003902
2-(2-chloroethyl)-1-[(1-ethylcyclopropyl)methyl]-5-iodobenzimidazole
CID 114101205
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole (CID 66080253) is 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole is ClCCc1nc2cc(I)ccc2n1CCC1CCCCC1.
What is the InChIKey of 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole?
The InChIKey is LAASLTVITHIFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClIN2/c18-10-8-17-20-15-12-14(19)6-7-16(15)21(17)11-9-13-4-2-1-3-5-13/h6-7,12-13H,1-5,8-11H2.
What are the key properties of 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole?
2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole has a molecular weight of 416.73 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole is sourced from PubChem (CID 66080253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).