2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole

C33H34N2O — CID 16987281

IUPAC2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole
SMILESCC(C)(C)c1ccc(OCCCn2c(C(c3ccccc3)c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C33H34N2O/c1-33(2,3)27-19-21-28(22-20-27)36-24-12-23-35-30-18-11-10-17-29(30)34-32(35)31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-11,13-22,31H,12,23-24H2,1-3H3
InChIKeyWFLBOCSGXUVBMN-UHFFFAOYSA-N
MW474.65 g/mol
LogP7.98
Rot. Bonds8

About 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole

2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole (PubChem CID 16987281) has the molecular formula C33H34N2O and a molecular weight of 474.65 g/mol. Its IUPAC name is 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole
PubChem CID16987281
Molecular FormulaC33H34N2O
Molecular Weight474.65 g/mol
Exact Mass474.27
IUPAC Name2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole
SMILESCC(C)(C)c1ccc(OCCCn2c(C(c3ccccc3)c3ccccc3)nc3ccccc32)cc1
InChIInChI=1S/C33H34N2O/c1-33(2,3)27-19-21-28(22-20-27)36-24-12-23-35-30-18-11-10-17-29(30)34-32(35)31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-11,13-22,31H,12,23-24H2,1-3H3
InChIKeyWFLBOCSGXUVBMN-UHFFFAOYSA-N
XLogP7.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 57.98
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-benzhydryl-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 16987277
1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 16995372
2-(4-tert-butylphenyl)-1-(4-phenoxybutyl)benzimidazole
CID 84571497
1-[3-(4-tert-butylphenoxy)propyl]-2-(furan-2-yl)benzimidazole
CID 17000200
2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
CID 84571493
2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethanol
CID 19242403
1-[3-(4-methoxyphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996549
(Z)-N-[1-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3-phenylprop-2-enamide
CID 16970360
2-[(4-tert-butylphenoxy)methyl]-1-[3-(4-methylphenoxy)propyl]benzimidazole
CID 3848445
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 17009740
N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
CID 16970226
2-benzhydryl-1-hexadecylbenzimidazole
CID 16987201

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole (CID 16987281) is 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole is CC(C)(C)c1ccc(OCCCn2c(C(c3ccccc3)c3ccccc3)nc3ccccc32)cc1.
What is the InChIKey of 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole?
The InChIKey is WFLBOCSGXUVBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O/c1-33(2,3)27-19-21-28(22-20-27)36-24-12-23-35-30-18-11-10-17-29(30)34-32(35)31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-11,13-22,31H,12,23-24H2,1-3H3.
What are the key properties of 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole?
2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole has a molecular weight of 474.65 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-1-[3-(4-tert-butylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 16987281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).