4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole

C15H19Cl2N3 — CID 114505094

IUPAC4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
SMILESCC1CN(C)CCC1n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H19Cl2N3/c1-10-9-19(2)7-6-12(10)20-13-5-3-4-11(17)15(13)18-14(20)8-16/h3-5,10,12H,6-9H2,1-2H3
InChIKeyPNLBUQNLJAOODO-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.94
Rot. Bonds2

About 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole

4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole (PubChem CID 114505094) has the molecular formula C15H19Cl2N3 and a molecular weight of 312.24 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
PubChem CID114505094
Molecular FormulaC15H19Cl2N3
Molecular Weight312.24 g/mol
Exact Mass311.10
IUPAC Name4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
SMILESCC1CN(C)CCC1n1c(CCl)nc2c(Cl)cccc21
InChIInChI=1S/C15H19Cl2N3/c1-10-9-19(2)7-6-12(10)20-13-5-3-4-11(17)15(13)18-14(20)8-16/h3-5,10,12H,6-9H2,1-2H3
InChIKeyPNLBUQNLJAOODO-UHFFFAOYSA-N
XLogP3.94
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.94
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

4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837772
4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837771
4-chloro-2-(chloromethyl)-1-(3-ethyl-2-methylcyclopentyl)benzimidazole
CID 104838303
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
4-chloro-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)benzimidazole
CID 104837942
4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
CID 104837704
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
CID 114505115
2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
CID 114505858
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 61222380
2-(chloromethyl)-1-(2,3-dimethylcyclopentyl)-4-fluorobenzimidazole
CID 64921459

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole (CID 114505094) is 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole is CC1CN(C)CCC1n1c(CCl)nc2c(Cl)cccc21.
What is the InChIKey of 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole?
The InChIKey is PNLBUQNLJAOODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3/c1-10-9-19(2)7-6-12(10)20-13-5-3-4-11(17)15(13)18-14(20)8-16/h3-5,10,12H,6-9H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole?
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole has a molecular weight of 312.24 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole is sourced from PubChem (CID 114505094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).