2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole

C16H16ClN3 — CID 115552765

IUPAC2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(Cc3cccnc3)c12
InChIInChI=1S/C16H16ClN3/c1-11-5-3-7-14-15(11)20(16(19-14)12(2)17)10-13-6-4-8-18-9-13/h3-9,12H,10H2,1-2H3
InChIKeyDUZUFWHYNIRQLI-UHFFFAOYSA-N
MW285.78 g/mol
LogP4.09
Rot. Bonds3

About 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole

2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole (PubChem CID 115552765) has the molecular formula C16H16ClN3 and a molecular weight of 285.78 g/mol. Its IUPAC name is 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
PubChem CID115552765
Molecular FormulaC16H16ClN3
Molecular Weight285.78 g/mol
Exact Mass285.10
IUPAC Name2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(Cc3cccnc3)c12
InChIInChI=1S/C16H16ClN3/c1-11-5-3-7-14-15(11)20(16(19-14)12(2)17)10-13-6-4-8-18-9-13/h3-9,12H,10H2,1-2H3
InChIKeyDUZUFWHYNIRQLI-UHFFFAOYSA-N
XLogP4.09
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 54.09
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-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-5-methyl-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 81136372
7-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 60914806
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115553473
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
6-bromo-2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)imidazo[4,5-b]pyridine
CID 79302307
2-(1-chloroethyl)-3-(pyridin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715308
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 115552686
2-(1-chloroethyl)-5-methyl-3-(2-pyridin-3-ylethyl)imidazo[4,5-b]pyridine
CID 81141754
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole (CID 115552765) is 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole is Cc1cccc2nc(C(C)Cl)n(Cc3cccnc3)c12.
What is the InChIKey of 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole?
The InChIKey is DUZUFWHYNIRQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3/c1-11-5-3-7-14-15(11)20(16(19-14)12(2)17)10-13-6-4-8-18-9-13/h3-9,12H,10H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole?
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole has a molecular weight of 285.78 g/mol, XLogP of 4.09, 3 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-(pyridin-3-ylmethyl)benzimidazole is sourced from PubChem (CID 115552765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).