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

C34H42N4O2 — CID 16985986

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

N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (PubChem CID 16985986) has the molecular formula C34H42N4O2 and a molecular weight of 538.74 g/mol. Its IUPAC name is N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• PubChem CID: 16985986
• Molecular Formula: C34H42N4O2
• Molecular Weight: 538.74 g/mol
• Exact Mass: 538.33
• IUPAC Name: N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide
• SMILES: CCC(C)N(C(=O)Cn1c(CCCNC(=O)Cc2ccc(-c3ccccc3)cc2)nc2ccccc21)C(C)CC
• InChI: InChI=1S/C34H42N4O2/c1-5-25(3)38(26(4)6-2)34(40)24-37-31-16-11-10-15-30(31)36-32(37)17-12-22-35-33(39)23-27-18-20-29(21-19-27)28-13-8-7-9-14-28/h7-11,13-16,18-21,25-26H,5-6,12,17,22-24H2,1-4H3,(H,35,39)
• InChIKey: PYZOFDBAYXCQBG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.74
LogP ≤ 5	6.42
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-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide?

The IUPAC name of N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide (CID 16985986) is N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide.

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

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

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

The InChIKey is PYZOFDBAYXCQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O2/c1-5-25(3)38(26(4)6-2)34(40)24-37-31-16-11-10-15-30(31)36-32(37)17-12-22-35-33(39)23-27-18-20-29(21-19-27)28-13-8-7-9-14-28/h7-11,13-16,18-21,25-26H,5-6,12,17,22-24H2,1-4H3,(H,35,39).

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

N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide has a molecular weight of 538.74 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[di(butan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]propyl]-2-(4-phenylphenyl)acetamide is sourced from PubChem (CID 16985986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).