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

C17H22ClIN2 — CID 66082667

IUPAC2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCCCCC1C
InChIInChI=1S/C17H22ClIN2/c1-11-6-4-3-5-7-15(11)21-16-9-8-13(19)10-14(16)20-17(21)12(2)18/h8-12,15H,3-7H2,1-2H3
InChIKeyVMSDTIGLKPTHKX-UHFFFAOYSA-N
MW416.73 g/mol
LogP6.08
Rot. Bonds2

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

2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole (PubChem CID 66082667) has the molecular formula C17H22ClIN2 and a molecular weight of 416.73 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
PubChem CID66082667
Molecular FormulaC17H22ClIN2
Molecular Weight416.73 g/mol
Exact Mass416.05
IUPAC Name2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCCCCC1C
InChIInChI=1S/C17H22ClIN2/c1-11-6-4-3-5-7-15(11)21-16-9-8-13(19)10-14(16)20-17(21)12(2)18/h8-12,15H,3-7H2,1-2H3
InChIKeyVMSDTIGLKPTHKX-UHFFFAOYSA-N
XLogP6.08
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 ≤ 56.08
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)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
CID 66080093
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
CID 83019195
6-bromo-2-(1-chloroethyl)-5-fluoro-1-(2-methylcyclopentyl)benzimidazole
CID 116739074
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
CID 66081655
2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 81136444
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644
2-(1-chloroethyl)-1-(2,3-dimethylcyclohexyl)benzimidazole
CID 43666537
7-chloro-2-(1-chloroethyl)-1-(2-methylcyclohexyl)benzimidazole
CID 43666575
2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
CID 66081652
5-bromo-2-(1-chloroethyl)-1-(2-ethylcyclohexyl)benzimidazole
CID 63545226

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole (CID 66082667) is 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole is CC(Cl)c1nc2cc(I)ccc2n1C1CCCCCC1C.
What is the InChIKey of 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole?
The InChIKey is VMSDTIGLKPTHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClIN2/c1-11-6-4-3-5-7-15(11)21-16-9-8-13(19)10-14(16)20-17(21)12(2)18/h8-12,15H,3-7H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole?
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole has a molecular weight of 416.73 g/mol, XLogP of 6.08, 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-(2-methylcycloheptyl)benzimidazole is sourced from PubChem (CID 66082667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).