2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole

C15H19ClIN3 — CID 66081257

IUPAC2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
SMILESCN1CCC(Cn2c(CCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C15H19ClIN3/c1-19-6-4-11(5-7-19)10-20-14-3-2-12(17)8-13(14)18-15(20)9-16/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyLFDRICQCWZYTDJ-UHFFFAOYSA-N
MW403.70 g/mol
LogP3.72
Rot. Bonds3

About 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole

2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole (PubChem CID 66081257) has the molecular formula C15H19ClIN3 and a molecular weight of 403.70 g/mol. Its IUPAC name is 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
PubChem CID66081257
Molecular FormulaC15H19ClIN3
Molecular Weight403.70 g/mol
Exact Mass403.03
IUPAC Name2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
SMILESCN1CCC(Cn2c(CCl)nc3cc(I)ccc32)CC1
InChIInChI=1S/C15H19ClIN3/c1-19-6-4-11(5-7-19)10-20-14-3-2-12(17)8-13(14)18-15(20)9-16/h2-3,8,11H,4-7,9-10H2,1H3
InChIKeyLFDRICQCWZYTDJ-UHFFFAOYSA-N
XLogP3.72
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.70
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361
2-(chloromethyl)-1-(2-cyclobutylethyl)-5-iodobenzimidazole
CID 113479138
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
CID 107164719
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
6-chloro-2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 115471136
2-(chloromethyl)-1-(2-cyclopropylpropyl)-5-iodobenzimidazole
CID 113475683
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-5-iodobenzimidazole
CID 66410408
5-bromo-2-(2-chloroethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 60855956
2-(chloromethyl)-5-iodo-1-(4-methylpentyl)benzimidazole
CID 66081071
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(chloromethyl)-5-iodo-1-(3-methyl-2-propan-2-ylbutyl)benzimidazole
CID 102906948

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole (CID 66081257) is 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole is CN1CCC(Cn2c(CCl)nc3cc(I)ccc32)CC1.
What is the InChIKey of 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
The InChIKey is LFDRICQCWZYTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClIN3/c1-19-6-4-11(5-7-19)10-20-14-3-2-12(17)8-13(14)18-15(20)9-16/h2-3,8,11H,4-7,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole?
2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole has a molecular weight of 403.70 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-iodo-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole is sourced from PubChem (CID 66081257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).