2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole

C17H17ClN2O — CID 43666710

IUPAC2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
SMILESCOc1ccc(-n2c(C(C)Cl)nc3cc(C)ccc32)cc1
InChIInChI=1S/C17H17ClN2O/c1-11-4-9-16-15(10-11)19-17(12(2)18)20(16)13-5-7-14(21-3)8-6-13/h4-10,12H,1-3H3
InChIKeySTIDCKLRKSINCO-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.64
Rot. Bonds3

About 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole

2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole (PubChem CID 43666710) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
PubChem CID43666710
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
SMILESCOc1ccc(-n2c(C(C)Cl)nc3cc(C)ccc32)cc1
InChIInChI=1S/C17H17ClN2O/c1-11-4-9-16-15(10-11)19-17(12(2)18)20(16)13-5-7-14(21-3)8-6-13/h4-10,12H,1-3H3
InChIKeySTIDCKLRKSINCO-UHFFFAOYSA-N
XLogP4.64
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.64
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

5-chloro-2-(1-chloroethyl)-1-(4-methoxyphenyl)benzimidazole
CID 43666701
2-(1-chloroethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43666703
1-(4-bromo-3-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 107614194
2-(1-chloroethyl)-1-(3-chlorophenyl)-5-methylbenzimidazole
CID 43666722
2-(chloromethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole
CID 43660372
5-methyl-1-phenyl-2-propan-2-ylbenzimidazole
CID 70987216
2-(1-chloroethyl)-1-(2,5-dichlorophenyl)-5-methylbenzimidazole
CID 43666807
2-(1-chloroethyl)-1-(2-chloro-4-iodophenyl)-5-methylbenzimidazole
CID 107607281
2-(1-chloroethyl)-3-(4-methylphenyl)benzimidazole-5-carbonitrile
CID 104715383
5-chloro-2-(1-chloroethyl)-1-phenylbenzimidazole
CID 43667015
1-(4-bromophenyl)-2-(1-chloroethyl)-5-iodobenzimidazole
CID 66082217
1-(2-bromo-4-chlorophenyl)-2-(1-chloroethyl)-5-methylbenzimidazole
CID 81280966

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole (CID 43666710) is 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole is COc1ccc(-n2c(C(C)Cl)nc3cc(C)ccc32)cc1.
What is the InChIKey of 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
The InChIKey is STIDCKLRKSINCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-11-4-9-16-15(10-11)19-17(12(2)18)20(16)13-5-7-14(21-3)8-6-13/h4-10,12H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole?
2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole has a molecular weight of 300.79 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(4-methoxyphenyl)-5-methylbenzimidazole is sourced from PubChem (CID 43666710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).