2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole

C17H22ClIN2 — CID 66080093

IUPAC2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCC(C)C(C)C1
InChIInChI=1S/C17H22ClIN2/c1-10-4-6-14(8-11(10)2)21-16-7-5-13(19)9-15(16)20-17(21)12(3)18/h5,7,9-12,14H,4,6,8H2,1-3H3
InChIKeyDTQHKQIVLJRRFI-UHFFFAOYSA-N
MW416.73 g/mol
LogP5.94
Rot. Bonds2

About 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole

2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole (PubChem CID 66080093) has the molecular formula C17H22ClIN2 and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
PubChem CID66080093
Molecular FormulaC17H22ClIN2
Molecular Weight416.73 g/mol
Exact Mass416.05
IUPAC Name2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCC(C)C(C)C1
InChIInChI=1S/C17H22ClIN2/c1-10-4-6-14(8-11(10)2)21-16-7-5-13(19)9-15(16)20-17(21)12(3)18/h5,7,9-12,14H,4,6,8H2,1-3H3
InChIKeyDTQHKQIVLJRRFI-UHFFFAOYSA-N
XLogP5.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.73
LogP ≤ 55.94
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-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
CID 66082667
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-7-methylbenzimidazole
CID 115553608
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
CID 83019195
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
CID 66081655
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)-5-methylbenzimidazole
CID 114548609
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
5-bromo-2-(1-chloroethyl)-6-fluoro-1-(4-methylcyclohexyl)benzimidazole
CID 66088073
2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
CID 66081652

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole (CID 66080093) is 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole is CC(Cl)c1nc2cc(I)ccc2n1C1CCC(C)C(C)C1.
What is the InChIKey of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole?
The InChIKey is DTQHKQIVLJRRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClIN2/c1-10-4-6-14(8-11(10)2)21-16-7-5-13(19)9-15(16)20-17(21)12(3)18/h5,7,9-12,14H,4,6,8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole?
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole has a molecular weight of 416.73 g/mol, XLogP of 5.94, 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)-5-iodobenzimidazole is sourced from PubChem (CID 66080093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).