2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole

C27H37N3O — CID 18885688

IUPAC2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
SMILESCc1ccc(OCCCCn2c(CCCN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C27H37N3O/c1-23-14-16-24(17-15-23)31-22-9-8-21-30-26-12-5-4-11-25(26)28-27(30)13-10-20-29-18-6-2-3-7-19-29/h4-5,11-12,14-17H,2-3,6-10,13,18-22H2,1H3
InChIKeyIBRHMOVRRSZZTN-UHFFFAOYSA-N
MW419.61 g/mol
LogP6.01
Rot. Bonds10

About 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole

2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole (PubChem CID 18885688) has the molecular formula C27H37N3O and a molecular weight of 419.61 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
PubChem CID18885688
Molecular FormulaC27H37N3O
Molecular Weight419.61 g/mol
Exact Mass419.29
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
SMILESCc1ccc(OCCCCn2c(CCCN3CCCCCC3)nc3ccccc32)cc1
InChIInChI=1S/C27H37N3O/c1-23-14-16-24(17-15-23)31-22-9-8-21-30-26-12-5-4-11-25(26)28-27(30)13-10-20-29-18-6-2-3-7-19-29/h4-5,11-12,14-17H,2-3,6-10,13,18-22H2,1H3
InChIKeyIBRHMOVRRSZZTN-UHFFFAOYSA-N
XLogP6.01
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.01
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

1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 18885665
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663
2-(azepan-1-ylmethyl)-1-(4-phenoxybutyl)benzimidazole
CID 18885402
2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18885649
2-(azepan-1-ylmethyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 18885338
3-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]propan-1-ol
CID 648297
2-benzyl-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18879081
1-[4-(4-methylphenoxy)butyl]-2-(2-methylpropyl)benzimidazole
CID 18879040
4-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]morpholine
CID 18885507

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole (CID 18885688) is 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole is Cc1ccc(OCCCCn2c(CCCN3CCCCCC3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole?
The InChIKey is IBRHMOVRRSZZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O/c1-23-14-16-24(17-15-23)31-22-9-8-21-30-26-12-5-4-11-25(26)28-27(30)13-10-20-29-18-6-2-3-7-19-29/h4-5,11-12,14-17H,2-3,6-10,13,18-22H2,1H3.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole?
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole has a molecular weight of 419.61 g/mol, XLogP of 6.01, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole is sourced from PubChem (CID 18885688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).