5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one

C14H15ClIN3O — CID 66080087

IUPAC5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
SMILESCN1CC(n2c(CCl)nc3cc(I)ccc32)CCC1=O
InChIInChI=1S/C14H15ClIN3O/c1-18-8-10(3-5-14(18)20)19-12-4-2-9(16)6-11(12)17-13(19)7-15/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyAQDMHOWSIQMTAC-UHFFFAOYSA-N
MW403.65 g/mol
LogP3.17
Rot. Bonds2

About 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one

5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one (PubChem CID 66080087) has the molecular formula C14H15ClIN3O and a molecular weight of 403.65 g/mol. Its IUPAC name is 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
PubChem CID66080087
Molecular FormulaC14H15ClIN3O
Molecular Weight403.65 g/mol
Exact Mass402.99
IUPAC Name5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
SMILESCN1CC(n2c(CCl)nc3cc(I)ccc32)CCC1=O
InChIInChI=1S/C14H15ClIN3O/c1-18-8-10(3-5-14(18)20)19-12-4-2-9(16)6-11(12)17-13(19)7-15/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyAQDMHOWSIQMTAC-UHFFFAOYSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.17
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 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one 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-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667815
5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 115471621
5-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667410
2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)-5-iodobenzimidazole
CID 66082440
2-(chloromethyl)-1-(4-ethylcyclohexyl)-5-iodobenzimidazole
CID 66081249
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259194
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 54949887
5-[2-(chloromethyl)-7-methylimidazo[4,5-b]pyridin-3-yl]-1-methylpiperidin-2-one
CID 79293535
5-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-1-methylpiperidin-2-one
CID 79279303
2-(2-chloroethyl)-5-iodo-1-(3-methylcyclobutyl)benzimidazole
CID 113467350
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831

Frequently Asked Questions

What is the IUPAC name of 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one (CID 66080087) is 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one is CN1CC(n2c(CCl)nc3cc(I)ccc32)CCC1=O.
What is the InChIKey of 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one?
The InChIKey is AQDMHOWSIQMTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN3O/c1-18-8-10(3-5-14(18)20)19-12-4-2-9(16)6-11(12)17-13(19)7-15/h2,4,6,10H,3,5,7-8H2,1H3.
What are the key properties of 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one?
5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one has a molecular weight of 403.65 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 66080087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).