2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole

C27H30N2O — CID 16995610

IUPAC2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
SMILESCC(C)c1ccccc1OCCCCn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C27H30N2O/c1-21(2)23-14-6-9-17-26(23)30-19-11-10-18-29-25-16-8-7-15-24(25)28-27(29)20-22-12-4-3-5-13-22/h3-9,12-17,21H,10-11,18-20H2,1-2H3
InChIKeyQZCHUOROPCSSJN-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.61
Rot. Bonds9

About 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole

2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole (PubChem CID 16995610) has the molecular formula C27H30N2O and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
PubChem CID16995610
Molecular FormulaC27H30N2O
Molecular Weight398.55 g/mol
Exact Mass398.24
IUPAC Name2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
SMILESCC(C)c1ccccc1OCCCCn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C27H30N2O/c1-21(2)23-14-6-9-17-26(23)30-19-11-10-18-29-25-16-8-7-15-24(25)28-27(29)20-22-12-4-3-5-13-22/h3-9,12-17,21H,10-11,18-20H2,1-2H3
InChIKeyQZCHUOROPCSSJN-UHFFFAOYSA-N
XLogP6.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.61
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-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16987294
2-benzyl-1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazole
CID 16995600
2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole
CID 18879267
phenyl-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]methanol
CID 16995165
1-[4-(2-propan-2-ylphenoxy)butyl]-2-(trifluoromethyl)benzimidazole
CID 16996825
2-[(2,5-dimethylphenoxy)methyl]-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16998023
N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]benzamide
CID 16982290
2-benzyl-1-hexadecylbenzimidazole
CID 4627397
2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
CID 16986322
N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]furan-2-carboxamide
CID 16981992
2-benzyl-1-[3-(2,4-dimethylphenoxy)propyl]benzimidazole
CID 16995586

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole (CID 16995610) is 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole is CC(C)c1ccccc1OCCCCn1c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
The InChIKey is QZCHUOROPCSSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O/c1-21(2)23-14-6-9-17-26(23)30-19-11-10-18-29-25-16-8-7-15-24(25)28-27(29)20-22-12-4-3-5-13-22/h3-9,12-17,21H,10-11,18-20H2,1-2H3.
What are the key properties of 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole?
2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole has a molecular weight of 398.55 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 16995610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).