5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one

C14H15Cl2N3O — CID 115471621

IUPAC5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
SMILESCN1CC(n2c(CCl)nc3ccc(Cl)cc32)CCC1=O
InChIInChI=1S/C14H15Cl2N3O/c1-18-8-10(3-5-14(18)20)19-12-6-9(16)2-4-11(12)17-13(19)7-15/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyUNMNOKJHZCEQHO-UHFFFAOYSA-N
MW312.20 g/mol
LogP3.22
Rot. Bonds2

About 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one

5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one (PubChem CID 115471621) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
PubChem CID115471621
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
SMILESCN1CC(n2c(CCl)nc3ccc(Cl)cc32)CCC1=O
InChIInChI=1S/C14H15Cl2N3O/c1-18-8-10(3-5-14(18)20)19-12-6-9(16)2-4-11(12)17-13(19)7-15/h2,4,6,10H,3,5,7-8H2,1H3
InChIKeyUNMNOKJHZCEQHO-UHFFFAOYSA-N
XLogP3.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667410
5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 66080087
5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667815
6-chloro-2-(chloromethyl)-1-cyclopentylbenzimidazole
CID 115470830
6-chloro-2-(chloromethyl)-1-(3-methylcyclopentyl)benzimidazole
CID 114548595
6-chloro-2-(chloromethyl)-1-(1,2-dimethylpiperidin-4-yl)benzimidazole
CID 115471775
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
6-chloro-2-(chloromethyl)-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole
CID 115471136
4-(6-chloro-1-cyclopropylbenzimidazol-2-yl)-3,3-dimethylbutanoic acid
CID 115472319
3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]cyclopentan-1-ol
CID 118114327
6-chloro-2-(chloromethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)benzimidazole
CID 115471476

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one (CID 115471621) is 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one is CN1CC(n2c(CCl)nc3ccc(Cl)cc32)CCC1=O.
What is the InChIKey of 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one?
The InChIKey is UNMNOKJHZCEQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-18-8-10(3-5-14(18)20)19-12-6-9(16)2-4-11(12)17-13(19)7-15/h2,4,6,10H,3,5,7-8H2,1H3.
What are the key properties of 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one?
5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one has a molecular weight of 312.20 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 115471621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).