2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole

C29H39N3O2 — CID 18885599

About 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole

2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole (PubChem CID 18885599) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole.

Molecular Properties

• Compound Name: 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
• PubChem CID: 18885599
• Molecular Formula: C29H39N3O2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.30
• IUPAC Name: 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole
• SMILES: C=CCc1ccc(OCCCn2c(CCCN3CCCCCC3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C29H39N3O2/c1-3-12-24-16-17-27(28(23-24)33-2)34-22-11-21-32-26-14-7-6-13-25(26)30-29(32)15-10-20-31-18-8-4-5-9-19-31/h3,6-7,13-14,16-17,23H,1,4-5,8-12,15,18-22H2,2H3
• InChIKey: OGBLPSCXVNAGGC-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 39.52 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?

The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole (CID 18885599) is 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole.

What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?

The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole is C=CCc1ccc(OCCCn2c(CCCN3CCCCCC3)nc3ccccc32)c(OC)c1.

What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?

The InChIKey is OGBLPSCXVNAGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-3-12-24-16-17-27(28(23-24)33-2)34-22-11-21-32-26-14-7-6-13-25(26)30-29(32)15-10-20-31-18-8-4-5-9-19-31/h3,6-7,13-14,16-17,23H,1,4-5,8-12,15,18-22H2,2H3.

What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole?

2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole has a molecular weight of 461.65 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(azepan-1-yl)propyl]-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 18885599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).