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

C26H28N2O — CID 17000824

IUPAC1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)c1
InChIInChI=1S/C26H28N2O/c1-19-9-8-10-22(18-19)26-27-23-11-4-5-12-24(23)28(26)15-6-7-16-29-25-14-13-20(2)17-21(25)3/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3
InChIKeyWFLBXTQKXKFKTJ-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.49
Rot. Bonds7

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

1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole (PubChem CID 17000824) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
PubChem CID17000824
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
SMILESCc1cccc(-c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)c1
InChIInChI=1S/C26H28N2O/c1-19-9-8-10-22(18-19)26-27-23-11-4-5-12-24(23)28(26)15-6-7-16-29-25-14-13-20(2)17-21(25)3/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3
InChIKeyWFLBXTQKXKFKTJ-UHFFFAOYSA-N
XLogP6.49
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.49
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

1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-methylphenyl)benzimidazole
CID 17000799
1-[4-(2,4-dimethylphenoxy)butyl]-2-phenylbenzimidazole
CID 17000547
2-(3,4-dimethoxyphenyl)-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 17001460
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828
2-(3-methoxyphenyl)-1-[4-(2-methylphenoxy)butyl]benzimidazole
CID 17001768
1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000870
2-(3-methylphenyl)-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 17000802
2-tert-butyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 17000411
1-[4-(4-ethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole
CID 17000838
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-[3-(2,4-dimethylphenoxy)propyl]-2-thiophen-2-ylbenzimidazole
CID 17000296
1-[2-(2-methoxyphenoxy)ethyl]-2-(3-methylphenyl)benzimidazole
CID 17000783

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
The IUPAC name of 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole (CID 17000824) is 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole.
What is the SMILES notation for 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
The canonical SMILES for 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole is Cc1cccc(-c2nc3ccccc3n2CCCCOc2ccc(C)cc2C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
The InChIKey is WFLBXTQKXKFKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-19-9-8-10-22(18-19)26-27-23-11-4-5-12-24(23)28(26)15-6-7-16-29-25-14-13-20(2)17-21(25)3/h4-5,8-14,17-18H,6-7,15-16H2,1-3H3.
What are the key properties of 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole?
1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole has a molecular weight of 384.52 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenoxy)butyl]-2-(3-methylphenyl)benzimidazole is sourced from PubChem (CID 17000824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).