2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole

C16H20ClIN2 — CID 66081249

IUPAC2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
SMILESCCC1CCC(n2c(CCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C16H20ClIN2/c1-2-11-3-6-13(7-4-11)20-15-8-5-12(18)9-14(15)19-16(20)10-17/h5,8-9,11,13H,2-4,6-7,10H2,1H3
InChIKeyFSSQPWBXTKOADQ-UHFFFAOYSA-N
MW402.71 g/mol
LogP5.52
Rot. Bonds3

About 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole

2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole (PubChem CID 66081249) has the molecular formula C16H20ClIN2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
PubChem CID66081249
Molecular FormulaC16H20ClIN2
Molecular Weight402.71 g/mol
Exact Mass402.04
IUPAC Name2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
SMILESCCC1CCC(n2c(CCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C16H20ClIN2/c1-2-11-3-6-13(7-4-11)20-15-8-5-12(18)9-14(15)19-16(20)10-17/h5,8-9,11,13H,2-4,6-7,10H2,1H3
InChIKeyFSSQPWBXTKOADQ-UHFFFAOYSA-N
XLogP5.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 55.52
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

5-bromo-2-(chloromethyl)-1-(4-ethylcyclohexyl)benzimidazole
CID 63545228
2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole
CID 66082440
5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 66080087
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
2-(chloromethyl)-1-(4-ethylcyclohexyl)-4,6-difluorobenzimidazole
CID 115509297
2-(chloromethyl)-3-(4-ethylcyclohexyl)-5-methylimidazo[4,5-b]pyridine
CID 81136095
5-bromo-2-(chloromethyl)-1-cyclopropylbenzimidazole
CID 43660199
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
2-(chloromethyl)-3-(4-ethylcyclohexyl)imidazo[4,5-b]pyridine
CID 79294728
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
2-(chloromethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081645

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole (CID 66081249) is 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole is CCC1CCC(n2c(CCl)nc3cc(I)ccc32)CC1.
What is the InChIKey of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole?
The InChIKey is FSSQPWBXTKOADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClIN2/c1-2-11-3-6-13(7-4-11)20-15-8-5-12(18)9-14(15)19-16(20)10-17/h5,8-9,11,13H,2-4,6-7,10H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole?
2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole has a molecular weight of 402.71 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole is sourced from PubChem (CID 66081249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).