2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole

C14H16ClIN2 — CID 113479138

IUPAC2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1CCC1CCC1
InChIInChI=1S/C14H16ClIN2/c15-9-14-17-12-8-11(16)4-5-13(12)18(14)7-6-10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2
InChIKeyVFVVSARGXYXXTF-UHFFFAOYSA-N
MW374.65 g/mol
LogP4.57
Rot. Bonds4

About 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole

2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole (PubChem CID 113479138) has the molecular formula C14H16ClIN2 and a molecular weight of 374.65 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
PubChem CID113479138
Molecular FormulaC14H16ClIN2
Molecular Weight374.65 g/mol
Exact Mass374.00
IUPAC Name2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
SMILESClCc1nc2cc(I)ccc2n1CCC1CCC1
InChIInChI=1S/C14H16ClIN2/c15-9-14-17-12-8-11(16)4-5-13(12)18(14)7-6-10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2
InChIKeyVFVVSARGXYXXTF-UHFFFAOYSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.65
LogP ≤ 54.57
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-(2-chloroethyl)-1-(2-cyclohexylethyl)-5-iodobenzimidazole
CID 66080253
5-chloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479127
5,6-dichloro-2-(chloromethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479149
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66081257
5-bromo-2-(2-chloroethyl)-1-(2-cyclobutylethyl)benzimidazole
CID 113479132
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831
2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
CID 113475683
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
5-iodo-1-[2-(4-methylcyclohexyl)ethyl]benzimidazol-2-amine
CID 66080614
2-(chloromethyl)-5-iodo-1-piperidin-1-ylbenzimidazole
CID 83017519
2-(chloromethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-5-iodobenzimidazole
CID 106037680

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole (CID 113479138) is 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole is ClCc1nc2cc(I)ccc2n1CCC1CCC1.
What is the InChIKey of 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole?
The InChIKey is VFVVSARGXYXXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClIN2/c15-9-14-17-12-8-11(16)4-5-13(12)18(14)7-6-10-2-1-3-10/h4-5,8,10H,1-3,6-7,9H2.
What are the key properties of 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole?
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole has a molecular weight of 374.65 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole is sourced from PubChem (CID 113479138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).