2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

C31H37N3O3 — CID 16986322

About 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide

2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16986322) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16986322
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: CC(C)c1ccccc1OCCCCn1c(CCCNC(=O)COc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C31H37N3O3/c1-24(2)26-15-6-9-18-29(26)36-22-11-10-21-34-28-17-8-7-16-27(28)33-30(34)19-12-20-32-31(35)23-37-25-13-4-3-5-14-25/h3-9,13-18,24H,10-12,19-23H2,1-2H3,(H,32,35)
• InChIKey: OJVLQAPLQYEMMN-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide (CID 16986322) is 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide.

What is the SMILES notation for 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The canonical SMILES for 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is CC(C)c1ccccc1OCCCCn1c(CCCNC(=O)COc2ccccc2)nc2ccccc21.

What is the InChIKey of 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

The InChIKey is OJVLQAPLQYEMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-24(2)26-15-6-9-18-29(26)36-22-11-10-21-34-28-17-8-7-16-27(28)33-30(34)19-12-20-32-31(35)23-37-25-13-4-3-5-14-25/h3-9,13-18,24H,10-12,19-23H2,1-2H3,(H,32,35).

What are the key properties of 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide?

2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 6.15, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxy-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16986322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).