2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole

C24H31N3O — CID 18885402

IUPAC2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
SMILESc1ccc(OCCCCn2c(CN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3O/c1-2-9-17-26(16-8-1)20-24-25-22-14-6-7-15-23(22)27(24)18-10-11-19-28-21-12-4-3-5-13-21/h3-7,12-15H,1-2,8-11,16-20H2
InChIKeyXLXGQQOPOLIRMA-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.27
Rot. Bonds8

About 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole

2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole (PubChem CID 18885402) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
PubChem CID18885402
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
SMILESc1ccc(OCCCCn2c(CN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C24H31N3O/c1-2-9-17-26(16-8-1)20-24-25-22-14-6-7-15-23(22)27(24)18-10-11-19-28-21-12-4-3-5-13-21/h3-7,12-15H,1-2,8-11,16-20H2
InChIKeyXLXGQQOPOLIRMA-UHFFFAOYSA-N
XLogP5.27
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 18885338
2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 18885411
1-[4-(2-methoxyphenoxy)butyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18885019
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
[1-(4-phenoxybutyl)benzimidazol-2-yl]methanol
CID 2945062
2-(phenoxymethyl)-1-(2-piperidin-1-ylethyl)benzimidazole
CID 112828549
2-[(2-chlorophenyl)methyl]-1-(4-phenoxybutyl)benzimidazole
CID 16995754
1-benzyl-2-(piperidin-1-ylmethyl)benzimidazole
CID 2986295
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 18885665
1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
1-(4-naphthalen-2-yloxybutyl)-2-(phenoxymethyl)benzimidazole
CID 18879280

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole?
The IUPAC name of 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole (CID 18885402) is 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole?
The canonical SMILES for 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole is c1ccc(OCCCCn2c(CN3CCCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole?
The InChIKey is XLXGQQOPOLIRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-2-9-17-26(16-8-1)20-24-25-22-14-6-7-15-23(22)27(24)18-10-11-19-28-21-12-4-3-5-13-21/h3-7,12-15H,1-2,8-11,16-20H2.
What are the key properties of 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole?
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole has a molecular weight of 377.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole is sourced from PubChem (CID 18885402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).