2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole

C17H17ClN2O — CID 115552801

IUPAC2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole
SMILESCCOc1ccc(-n2c(CCl)nc3cccc(C)c32)cc1
InChIInChI=1S/C17H17ClN2O/c1-3-21-14-9-7-13(8-10-14)20-16(11-18)19-15-6-4-5-12(2)17(15)20/h4-10H,3,11H2,1-2H3
InChIKeyFUADBMDWSYNOPC-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.47
Rot. Bonds4

About 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole

2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole (PubChem CID 115552801) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole
PubChem CID115552801
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole
SMILESCCOc1ccc(-n2c(CCl)nc3cccc(C)c32)cc1
InChIInChI=1S/C17H17ClN2O/c1-3-21-14-9-7-13(8-10-14)20-16(11-18)19-15-6-4-5-12(2)17(15)20/h4-10H,3,11H2,1-2H3
InChIKeyFUADBMDWSYNOPC-UHFFFAOYSA-N
XLogP4.47
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.47
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-bromo-4-fluorophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 104780082
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]-4-methylbenzonitrile
CID 115553377
2-(chloromethyl)-1-[(4-ethylphenyl)methyl]-7-methylbenzimidazole
CID 106900384
[3-(4-ethoxyphenyl)imidazo[4,5-b]pyridin-2-yl]methanamine
CID 82487584
1-(2-chloro-4-iodophenyl)-2-(chloromethyl)-7-methylbenzimidazole
CID 107607310
1-(3-bromo-4-methylphenyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553491
2-(2-chloroethyl)-1-(3-ethylphenyl)-7-methylbenzimidazole
CID 115552870
1-(4-ethoxyphenyl)-2,6-bis(iodomethyl)benzimidazole
CID 89343171
1-[5-(chloromethyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83967947
1-(4-ethoxyphenyl)benzimidazol-2-amine
CID 43148828
2-(chloromethyl)-7-methyl-1-(1-pyridin-4-ylethyl)benzimidazole
CID 115553000

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole (CID 115552801) is 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole is CCOc1ccc(-n2c(CCl)nc3cccc(C)c32)cc1.
What is the InChIKey of 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole?
The InChIKey is FUADBMDWSYNOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-3-21-14-9-7-13(8-10-14)20-16(11-18)19-15-6-4-5-12(2)17(15)20/h4-10H,3,11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole?
2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole has a molecular weight of 300.79 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-ethoxyphenyl)-7-methylbenzimidazole is sourced from PubChem (CID 115552801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).