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

C36H38N4O2 — CID 16985985

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

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16985985) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16985985
• Molecular Formula: C36H38N4O2
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.30
• IUPAC Name: N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• SMILES: CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21
• InChI: InChI=1S/C36H38N4O2/c1-27(2)39(25-29-12-5-3-6-13-29)36(42)26-40-33-17-10-9-16-32(33)38-34(40)18-11-23-37-35(41)24-28-19-21-31(22-20-28)30-14-7-4-8-15-30/h3-10,12-17,19-22,27H,11,18,23-26H2,1-2H3,(H,37,41)
• InChIKey: IXUGDNSICLXXEN-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	6.43
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 N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (CID 16985985) is N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

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

The canonical SMILES for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is CC(C)N(Cc1ccccc1)C(=O)Cn1c(CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21.

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

The InChIKey is IXUGDNSICLXXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O2/c1-27(2)39(25-29-12-5-3-6-13-29)36(42)26-40-33-17-10-9-16-32(33)38-34(40)18-11-23-37-35(41)24-28-19-21-31(22-20-28)30-14-7-4-8-15-30/h3-10,12-17,19-22,27H,11,18,23-26H2,1-2H3,(H,37,41).

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

N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 558.73 g/mol, XLogP of 6.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16985985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).