2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole

C17H24ClN3 — CID 114505103

IUPAC2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(C3CCN(C)CC3C)c2c1
InChIInChI=1S/C17H24ClN3/c1-11-5-6-14-16(9-11)21(17(19-14)13(3)18)15-7-8-20(4)10-12(15)2/h5-6,9,12-13,15H,7-8,10H2,1-4H3
InChIKeyIJNFMTSIZKAEHX-UHFFFAOYSA-N
MW305.85 g/mol
LogP4.16
Rot. Bonds2

About 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole

2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole (PubChem CID 114505103) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole
PubChem CID114505103
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole
SMILESCc1ccc2nc(C(C)Cl)n(C3CCN(C)CC3C)c2c1
InChIInChI=1S/C17H24ClN3/c1-11-5-6-14-16(9-11)21(17(19-14)13(3)18)15-7-8-20(4)10-12(15)2/h5-6,9,12-13,15H,7-8,10H2,1-4H3
InChIKeyIJNFMTSIZKAEHX-UHFFFAOYSA-N
XLogP4.16
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 54.16
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-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole
CID 114505156
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105
2-(1-chloroethyl)-6-fluoro-1-(2-methylcyclopropyl)benzimidazole
CID 55071382
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856
2-(1-chloroethyl)-6-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 62377544
2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
2-(1-chloroethyl)-1-(2-methoxycyclopentyl)-5-methylbenzimidazole
CID 62087569
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
2-(1-chloroethyl)-5-methyl-3-(2-methylcyclohexyl)imidazo[4,5-b]pyridine
CID 81136444
2-(1-chloroethyl)-6-methyl-3-(2-methylcyclopentyl)imidazo[4,5-b]pyridine
CID 79305923
2-(1-chloroethyl)-1-(2,3-dimethylcyclohexyl)benzimidazole
CID 43666537
2-(1-chloroethyl)-1-cycloheptyl-6-fluorobenzimidazole
CID 63545031

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole (CID 114505103) is 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole is Cc1ccc2nc(C(C)Cl)n(C3CCN(C)CC3C)c2c1.
What is the InChIKey of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole?
The InChIKey is IJNFMTSIZKAEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-11-5-6-14-16(9-11)21(17(19-14)13(3)18)15-7-8-20(4)10-12(15)2/h5-6,9,12-13,15H,7-8,10H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole?
2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole has a molecular weight of 305.85 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-methylbenzimidazole is sourced from PubChem (CID 114505103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).