2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole

C17H18ClN3 — CID 115552686

IUPAC2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CCc3ccccn3)c12
InChIInChI=1S/C17H18ClN3/c1-12-6-5-8-15-16(12)21(17(20-15)13(2)18)11-9-14-7-3-4-10-19-14/h3-8,10,13H,9,11H2,1-2H3
InChIKeySEZQKZOXFCWSAL-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.28
Rot. Bonds4

About 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole

2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole (PubChem CID 115552686) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
PubChem CID115552686
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CCc3ccccn3)c12
InChIInChI=1S/C17H18ClN3/c1-12-6-5-8-15-16(12)21(17(20-15)13(2)18)11-9-14-7-3-4-10-19-14/h3-8,10,13H,9,11H2,1-2H3
InChIKeySEZQKZOXFCWSAL-UHFFFAOYSA-N
XLogP4.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.28
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)-7-methyl-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine
CID 79275874
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(1-chloroethyl)-5-methyl-3-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridine
CID 81135521
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115553473
2-(1-chloroethyl)-3-(2-phenylethyl)imidazo[4,5-b]pyridine
CID 79289928
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020400

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole (CID 115552686) is 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole is Cc1cccc2nc(C(C)Cl)n(CCc3ccccn3)c12.
What is the InChIKey of 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole?
The InChIKey is SEZQKZOXFCWSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-12-6-5-8-15-16(12)21(17(20-15)13(2)18)11-9-14-7-3-4-10-19-14/h3-8,10,13H,9,11H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole?
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole has a molecular weight of 299.81 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole is sourced from PubChem (CID 115552686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).