1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

C29H34N2O2 — CID 16996265

About 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole

1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (PubChem CID 16996265) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

Molecular Properties

• Compound Name: 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
• PubChem CID: 16996265
• Molecular Formula: C29H34N2O2
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.26
• IUPAC Name: 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole
• SMILES: COc1ccc(OCCCn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C29H34N2O2/c1-21(2)20-23-10-12-24(13-11-23)22(3)29-30-27-8-5-6-9-28(27)31(29)18-7-19-33-26-16-14-25(32-4)15-17-26/h5-6,8-17,21-22H,7,18-20H2,1-4H3
• InChIKey: ZSDXTGZANYYLBU-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.60
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The IUPAC name of 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole (CID 16996265) is 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole.

What is the SMILES notation for 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The canonical SMILES for 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is COc1ccc(OCCCn2c(C(C)c3ccc(CC(C)C)cc3)nc3ccccc32)cc1.

What is the InChIKey of 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

The InChIKey is ZSDXTGZANYYLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-21(2)20-23-10-12-24(13-11-23)22(3)29-30-27-8-5-6-9-28(27)31(29)18-7-19-33-26-16-14-25(32-4)15-17-26/h5-6,8-17,21-22H,7,18-20H2,1-4H3.

What are the key properties of 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole?

1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole has a molecular weight of 442.60 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxyphenoxy)propyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole is sourced from PubChem (CID 16996265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).