2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole

C16H22ClN3 — CID 114505105

IUPAC2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2C1CCN(C)CC1C
InChIInChI=1S/C16H22ClN3/c1-11-4-5-15-13(8-11)18-16(9-17)20(15)14-6-7-19(3)10-12(14)2/h4-5,8,12,14H,6-7,9-10H2,1-3H3
InChIKeyVIDPVOAFIQPEDY-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.60
Rot. Bonds2

About 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole

2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole (PubChem CID 114505105) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
PubChem CID114505105
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2C1CCN(C)CC1C
InChIInChI=1S/C16H22ClN3/c1-11-4-5-15-13(8-11)18-16(9-17)20(15)14-6-7-19(3)10-12(14)2/h4-5,8,12,14H,6-7,9-10H2,1-3H3
InChIKeyVIDPVOAFIQPEDY-UHFFFAOYSA-N
XLogP3.60
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.60
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

2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 54949887
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
CID 114505115
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
CID 114505858
2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole
CID 114505103
5-chloro-2-(chloromethyl)-1-(2-methylcyclopentyl)benzimidazole
CID 55172239
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828
2-(chloromethyl)-1-(2,4-dimethylcyclohexyl)-5-fluorobenzimidazole
CID 63997551
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
CID 43667427
2-(3-chloropropyl)-1-cyclopropyl-5-methylbenzimidazole
CID 60783894

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole (CID 114505105) is 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole is Cc1ccc2c(c1)nc(CCl)n2C1CCN(C)CC1C.
What is the InChIKey of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole?
The InChIKey is VIDPVOAFIQPEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-11-4-5-15-13(8-11)18-16(9-17)20(15)14-6-7-19(3)10-12(14)2/h4-5,8,12,14H,6-7,9-10H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole?
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole has a molecular weight of 291.83 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole is sourced from PubChem (CID 114505105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).