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

C36H39N3O2 — CID 16985912

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

2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide (PubChem CID 16985912) has the molecular formula C36H39N3O2 and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
• PubChem CID: 16985912
• Molecular Formula: C36H39N3O2
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.30
• IUPAC Name: 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide
• SMILES: CC(C)c1ccccc1OCCCn1c(CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21
• InChI: InChI=1S/C36H39N3O2/c1-27(2)31-14-6-9-17-34(31)41-25-11-24-39-33-16-8-7-15-32(33)38-35(39)18-10-23-37-36(40)26-28-19-21-30(22-20-28)29-12-4-3-5-13-29/h3-9,12-17,19-22,27H,10-11,18,23-26H2,1-2H3,(H,37,40)
• InChIKey: UYGZSXBZOMRHFE-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
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 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide?

The IUPAC name of 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide (CID 16985912) is 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide.

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

The canonical SMILES for 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide is CC(C)c1ccccc1OCCCn1c(CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21.

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

The InChIKey is UYGZSXBZOMRHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O2/c1-27(2)31-14-6-9-17-34(31)41-25-11-24-39-33-16-8-7-15-32(33)38-35(39)18-10-23-37-36(40)26-28-19-21-30(22-20-28)29-12-4-3-5-13-29/h3-9,12-17,19-22,27H,10-11,18,23-26H2,1-2H3,(H,37,40).

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

2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide has a molecular weight of 545.73 g/mol, XLogP of 7.59, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-phenylphenyl)-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]acetamide is sourced from PubChem (CID 16985912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).