2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole

C25H25ClN2O — CID 17002171

IUPAC2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole
SMILESCc1ccc(OCCCCn2c(-c3ccccc3Cl)nc3ccccc32)cc1C
InChIInChI=1S/C25H25ClN2O/c1-18-13-14-20(17-19(18)2)29-16-8-7-15-28-24-12-6-5-11-23(24)27-25(28)21-9-3-4-10-22(21)26/h3-6,9-14,17H,7-8,15-16H2,1-2H3
InChIKeyNKSMLQGHTXOKEM-UHFFFAOYSA-N
MW404.94 g/mol
LogP6.83
Rot. Bonds7

About 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole

2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole (PubChem CID 17002171) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole
PubChem CID17002171
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC Name2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole
SMILESCc1ccc(OCCCCn2c(-c3ccccc3Cl)nc3ccccc32)cc1C
InChIInChI=1S/C25H25ClN2O/c1-18-13-14-20(17-19(18)2)29-16-8-7-15-28-24-12-6-5-11-23(24)27-25(28)21-9-3-4-10-22(21)26/h3-6,9-14,17H,7-8,15-16H2,1-2H3
InChIKeyNKSMLQGHTXOKEM-UHFFFAOYSA-N
XLogP6.83
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-1-[4-(4-methoxyphenoxy)butyl]benzimidazole
CID 17002175
2-(2-chlorophenyl)-1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 17002176
2-[(2-chlorophenyl)methyl]-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole
CID 16995768
2-(2-chlorophenyl)-1-[2-(4-methylphenoxy)ethyl]benzimidazole
CID 5136193
2-(2-chlorophenyl)-1-[3-(2,6-dimethylphenoxy)propyl]benzimidazole
CID 17002142
2-(2-chlorophenyl)-1-[3-(2-methylphenoxy)propyl]benzimidazole
CID 18878785
1-[4-(4-methoxyphenoxy)butyl]-2-(2-methylphenyl)benzimidazole
CID 17000704
2-(2-chlorophenyl)-1-heptylbenzimidazole
CID 18878773
2-(2,4-dichlorophenyl)-1-[4-(4-ethylphenoxy)butyl]benzimidazole
CID 16987792
1-[4-(4-chloro-3-methylphenoxy)butyl]-2-[(2-chlorophenyl)methyl]benzimidazole
CID 16995771
2-(2-chlorophenyl)-1-propylbenzimidazole
CID 4637054
2-(2-chlorophenyl)-1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazole
CID 17002166

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole (CID 17002171) is 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole is Cc1ccc(OCCCCn2c(-c3ccccc3Cl)nc3ccccc32)cc1C.
What is the InChIKey of 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole?
The InChIKey is NKSMLQGHTXOKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O/c1-18-13-14-20(17-19(18)2)29-16-8-7-15-28-24-12-6-5-11-23(24)27-25(28)21-9-3-4-10-22(21)26/h3-6,9-14,17H,7-8,15-16H2,1-2H3.
What are the key properties of 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole?
2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole has a molecular weight of 404.94 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-1-[4-(3,4-dimethylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 17002171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).