1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole

C29H34N2O — CID 18879267

IUPAC1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole
SMILESCc1ccc(C(C)C)c(OCCCCn2c(CCc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C29H34N2O/c1-22(2)25-17-15-23(3)21-28(25)32-20-10-9-19-31-27-14-8-7-13-26(27)30-29(31)18-16-24-11-5-4-6-12-24/h4-8,11-15,17,21-22H,9-10,16,18-20H2,1-3H3
InChIKeyZOYSCTXUTZOIGD-UHFFFAOYSA-N
MW426.60 g/mol
LogP7.11
Rot. Bonds10

About 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole

1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole (PubChem CID 18879267) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole
PubChem CID18879267
Molecular FormulaC29H34N2O
Molecular Weight426.60 g/mol
Exact Mass426.27
IUPAC Name1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole
SMILESCc1ccc(C(C)C)c(OCCCCn2c(CCc3ccccc3)nc3ccccc32)c1
InChIInChI=1S/C29H34N2O/c1-22(2)25-17-15-23(3)21-28(25)32-20-10-9-19-31-27-14-8-7-13-26(27)30-29(31)18-16-24-11-5-4-6-12-24/h4-8,11-15,17,21-22H,9-10,16,18-20H2,1-3H3
InChIKeyZOYSCTXUTZOIGD-UHFFFAOYSA-N
XLogP7.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.11
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

N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16975813
N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]propanamide
CID 16974343
2-methoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974640
2-ethyl-1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazole
CID 16996412
1-heptyl-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997577
1-[4-(2,6-dimethylphenoxy)butyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]benzimidazole
CID 16997646
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]-2-phenylbenzimidazole
CID 18879096
1-[2-(2,4-dimethylphenoxy)ethyl]-2-(2-phenylethyl)benzimidazole
CID 16999468
2-(furan-2-yl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879439
[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]-phenylmethanol
CID 16995164
2-methoxy-N-[5-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16988406
2-(2-methylphenyl)-1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazole
CID 18879213

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole?
The IUPAC name of 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole (CID 18879267) is 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole.
What is the SMILES notation for 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole?
The canonical SMILES for 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole is Cc1ccc(C(C)C)c(OCCCCn2c(CCc3ccccc3)nc3ccccc32)c1.
What is the InChIKey of 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole?
The InChIKey is ZOYSCTXUTZOIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O/c1-22(2)25-17-15-23(3)21-28(25)32-20-10-9-19-31-27-14-8-7-13-26(27)30-29(31)18-16-24-11-5-4-6-12-24/h4-8,11-15,17,21-22H,9-10,16,18-20H2,1-3H3.
What are the key properties of 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole?
1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole has a molecular weight of 426.60 g/mol, XLogP of 7.11, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]-2-(2-phenylethyl)benzimidazole is sourced from PubChem (CID 18879267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).