2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole

C17H24ClN3 — CID 115553277

IUPAC2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
SMILESCc1cccc2nc(CCCl)n(CC3CCCN(C)C3)c12
InChIInChI=1S/C17H24ClN3/c1-13-5-3-7-15-17(13)21(16(19-15)8-9-18)12-14-6-4-10-20(2)11-14/h3,5,7,14H,4,6,8-12H2,1-2H3
InChIKeyUXPNDLXZPPRBJT-UHFFFAOYSA-N
MW305.85 g/mol
LogP3.47
Rot. Bonds4

About 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole

2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole (PubChem CID 115553277) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
PubChem CID115553277
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
SMILESCc1cccc2nc(CCCl)n(CC3CCCN(C)C3)c12
InChIInChI=1S/C17H24ClN3/c1-13-5-3-7-15-17(13)21(16(19-15)8-9-18)12-14-6-4-10-20(2)11-14/h3,5,7,14H,4,6,8-12H2,1-2H3
InChIKeyUXPNDLXZPPRBJT-UHFFFAOYSA-N
XLogP3.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.47
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-(2-chloroethyl)-7-methyl-1-[(4-methylcyclohexyl)methyl]benzimidazole
CID 115553467
2-(chloromethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
CID 115552971
2-(chloromethyl)-1-(cyclopentylmethyl)-7-methylbenzimidazole
CID 115552982
2-(2-chloroethyl)-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79294596
2-(2-chloroethyl)-6-methyl-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79278922
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553574
2-(chloromethyl)-3-[(1-methylpiperidin-3-yl)methyl]imidazo[4,5-b]pyridine
CID 79294526
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
6-chloro-2-(2-chloroethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
CID 112741073
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole
CID 115553168

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole (CID 115553277) is 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole is Cc1cccc2nc(CCCl)n(CC3CCCN(C)C3)c12.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole?
The InChIKey is UXPNDLXZPPRBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-13-5-3-7-15-17(13)21(16(19-15)8-9-18)12-14-6-4-10-20(2)11-14/h3,5,7,14H,4,6,8-12H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole?
2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole has a molecular weight of 305.85 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole is sourced from PubChem (CID 115553277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).