3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one

C14H15ClIN3O — CID 66081655

IUPAC3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCCNC1=O
InChIInChI=1S/C14H15ClIN3O/c1-8(15)13-18-10-7-9(16)4-5-11(10)19(13)12-3-2-6-17-14(12)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,20)
InChIKeyKTWZFFKWKKCJRE-UHFFFAOYSA-N
MW403.65 g/mol
LogP3.39
Rot. Bonds2

About 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one

3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one (PubChem CID 66081655) has the molecular formula C14H15ClIN3O and a molecular weight of 403.65 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
PubChem CID66081655
Molecular FormulaC14H15ClIN3O
Molecular Weight403.65 g/mol
Exact Mass402.99
IUPAC Name3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one
SMILESCC(Cl)c1nc2cc(I)ccc2n1C1CCCNC1=O
InChIInChI=1S/C14H15ClIN3O/c1-8(15)13-18-10-7-9(16)4-5-11(10)19(13)12-3-2-6-17-14(12)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,20)
InChIKeyKTWZFFKWKKCJRE-UHFFFAOYSA-N
XLogP3.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-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

3-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]piperidin-2-one
CID 62093797
2-(1-chloroethyl)-5-iodo-1-(2-methylcycloheptyl)benzimidazole
CID 66082667
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
2-(1-chloroethyl)-1-(3,4-dimethylcyclohexyl)-5-iodobenzimidazole
CID 66080093
2-(1-chloroethyl)-1-(2,6-dimethylpiperidin-1-yl)-5-iodobenzimidazole
CID 83019195
2-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-iodobenzimidazole
CID 66081644
2-methyl-1-(2-oxopiperidin-3-yl)benzimidazole-5-carboxylic acid
CID 62092150
3-(2-amino-5-iodobenzimidazol-1-yl)piperidine-2,6-dione
CID 66080420
2-(1-chloroethyl)-5-iodo-1-(1-methylcyclohexyl)benzimidazole
CID 66081652
2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66081650
3-(2-methylbenzimidazol-1-yl)azepan-2-one
CID 113221527

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one?
The IUPAC name of 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one (CID 66081655) is 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one.
What is the SMILES notation for 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one?
The canonical SMILES for 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one is CC(Cl)c1nc2cc(I)ccc2n1C1CCCNC1=O.
What is the InChIKey of 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one?
The InChIKey is KTWZFFKWKKCJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClIN3O/c1-8(15)13-18-10-7-9(16)4-5-11(10)19(13)12-3-2-6-17-14(12)20/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,20).
What are the key properties of 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one?
3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one has a molecular weight of 403.65 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]piperidin-2-one is sourced from PubChem (CID 66081655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).