1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole

C20H22ClN3 — CID 71646521

IUPAC1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole
SMILESClCc1nc2ccccc2n1C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22ClN3/c21-13-20-22-18-10-4-5-11-19(18)24(20)17-9-6-12-23(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2
InChIKeyHDRIBDMOSSQOEY-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.61
Rot. Bonds4

About 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole

1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole (PubChem CID 71646521) has the molecular formula C20H22ClN3 and a molecular weight of 339.87 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole
PubChem CID71646521
Molecular FormulaC20H22ClN3
Molecular Weight339.87 g/mol
Exact Mass339.15
IUPAC Name1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole
SMILESClCc1nc2ccccc2n1C1CCCN(Cc2ccccc2)C1
InChIInChI=1S/C20H22ClN3/c21-13-20-22-18-10-4-5-11-19(18)24(20)17-9-6-12-23(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2
InChIKeyHDRIBDMOSSQOEY-UHFFFAOYSA-N
XLogP4.61
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.61
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

3-[(3R)-1-benzylpiperidin-3-yl]-2-(chloromethyl)imidazo[4,5-b]pyridine
CID 97166664
1-[1-(1-benzylpiperidin-3-yl)benzimidazol-2-yl]ethanone
CID 71628854
2-(chloromethyl)-1-cyclobutylbenzimidazole
CID 62416767
1-(1-ethylpiperidin-3-yl)benzimidazol-2-amine
CID 61480058
1-(1-benzylpiperidin-4-yl)-2-chlorobenzimidazole
CID 18324773
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
1-ethyl-2-[(3-pyrrolidin-1-ylpiperidin-1-yl)methyl]benzimidazole
CID 45204631
2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole
CID 61478078
1-[3-[(3R)-1-benzylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]ethanone
CID 97170827
1-[3-[(3S)-1-benzylpiperidin-3-yl]imidazo[4,5-b]pyridin-2-yl]ethanone
CID 97170828
2-phenyl-1-(1-prop-2-enylpiperidin-3-yl)benzimidazole
CID 141100452
2-(chloromethyl)-3-(1-ethylpiperidin-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136165

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole?
The IUPAC name of 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole (CID 71646521) is 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole?
The canonical SMILES for 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole is ClCc1nc2ccccc2n1C1CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole?
The InChIKey is HDRIBDMOSSQOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3/c21-13-20-22-18-10-4-5-11-19(18)24(20)17-9-6-12-23(15-17)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2.
What are the key properties of 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole?
1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole has a molecular weight of 339.87 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 71646521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).