1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole

C28H32N2O — CID 17000955

IUPAC1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
SMILESCCC(C)c1ccc(OCCCCn2c(-c3ccc(C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H32N2O/c1-4-22(3)23-15-17-25(18-16-23)31-20-8-7-19-30-27-10-6-5-9-26(27)29-28(30)24-13-11-21(2)12-14-24/h5-6,9-18,22H,4,7-8,19-20H2,1-3H3
InChIKeyRELHNICDJATUFR-UHFFFAOYSA-N
MW412.58 g/mol
LogP7.38
Rot. Bonds9

About 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole

1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole (PubChem CID 17000955) has the molecular formula C28H32N2O and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
PubChem CID17000955
Molecular FormulaC28H32N2O
Molecular Weight412.58 g/mol
Exact Mass412.25
IUPAC Name1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
SMILESCCC(C)c1ccc(OCCCCn2c(-c3ccc(C)cc3)nc3ccccc32)cc1
InChIInChI=1S/C28H32N2O/c1-4-22(3)23-15-17-25(18-16-23)31-20-8-7-19-30-27-10-6-5-9-26(27)29-28(30)24-13-11-21(2)12-14-24/h5-6,9-18,22H,4,7-8,19-20H2,1-3H3
InChIKeyRELHNICDJATUFR-UHFFFAOYSA-N
XLogP7.38
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 57.38
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-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
CID 17001214
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(2,4-dichlorophenyl)benzimidazole
CID 16987795
1-[2-(4-butan-2-ylphenoxy)ethyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998217
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
1-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]propan-1-ol
CID 3161879
1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole
CID 18879040
(1R)-1-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]ethanol
CID 6998441
1-[4-(2-methylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 18878828
2-(4-chlorophenyl)-1-(4-phenoxybutyl)benzimidazole
CID 18879129
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(2-methylphenoxy)methyl]benzimidazole
CID 16997767
N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-(2-methylphenyl)acetamide
CID 16973277

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole?
The IUPAC name of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole (CID 17000955) is 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole.
What is the SMILES notation for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole?
The canonical SMILES for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole is CCC(C)c1ccc(OCCCCn2c(-c3ccc(C)cc3)nc3ccccc32)cc1.
What is the InChIKey of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole?
The InChIKey is RELHNICDJATUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O/c1-4-22(3)23-15-17-25(18-16-23)31-20-8-7-19-30-27-10-6-5-9-26(27)29-28(30)24-13-11-21(2)12-14-24/h5-6,9-18,22H,4,7-8,19-20H2,1-3H3.
What are the key properties of 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole?
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole has a molecular weight of 412.58 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole is sourced from PubChem (CID 17000955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).