1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole

C16H14Cl2N2O — CID 43660941

IUPAC1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3cc(C)ccc32)cc1Cl
InChIInChI=1S/C16H14Cl2N2O/c1-10-3-5-14-13(7-10)19-16(9-17)20(14)11-4-6-15(21-2)12(18)8-11/h3-8H,9H2,1-2H3
InChIKeyHEHXAFZKVKREMO-UHFFFAOYSA-N
MW321.21 g/mol
LogP4.73
Rot. Bonds3

About 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole

1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole (PubChem CID 43660941) has the molecular formula C16H14Cl2N2O and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
PubChem CID43660941
Molecular FormulaC16H14Cl2N2O
Molecular Weight321.21 g/mol
Exact Mass320.05
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
SMILESCOc1ccc(-n2c(CCl)nc3cc(C)ccc32)cc1Cl
InChIInChI=1S/C16H14Cl2N2O/c1-10-3-5-14-13(7-10)19-16(9-17)20(14)11-4-6-15(21-2)12(18)8-11/h3-8H,9H2,1-2H3
InChIKeyHEHXAFZKVKREMO-UHFFFAOYSA-N
XLogP4.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 54.73
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

1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)benzimidazole
CID 29075973
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43660372
1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-6-methylbenzimidazole
CID 107622390
1-(4-chloro-3-methoxyphenyl)-2-(chloromethyl)-5-fluorobenzimidazole
CID 107622367
1-(5-bromo-2-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 63546504
2-(chloromethyl)-5-methyl-1-(3,4,5-trifluorophenyl)benzimidazole
CID 63547219
2-(2-chloroethyl)-1-(3-chloro-4-methoxyphenyl)imidazo[4,5-c]pyridine
CID 79273787
1-(3-chloro-5-fluorophenyl)-2-(chloromethyl)-5-methylbenzimidazole
CID 107368467
6-(3-chloro-4-methoxyphenyl)-5-(chloromethyl)-1,3-dimethylimidazo[4,5-d]pyrazole
CID 79275792
2-(chloromethyl)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43660436
3-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]benzonitrile
CID 43660574
6-chloro-2-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)benzimidazole
CID 114840293

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole (CID 43660941) is 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole is COc1ccc(-n2c(CCl)nc3cc(C)ccc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
The InChIKey is HEHXAFZKVKREMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O/c1-10-3-5-14-13(7-10)19-16(9-17)20(14)11-4-6-15(21-2)12(18)8-11/h3-8H,9H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole?
1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole has a molecular weight of 321.21 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-(chloromethyl)-5-methylbenzimidazole is sourced from PubChem (CID 43660941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).