N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide

C29H42N2O4 — CID 132986815

About N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide

N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132986815) has the molecular formula C29H42N2O4 and a molecular weight of 482.67 g/mol. Its IUPAC name is N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132986815
• Molecular Formula: C29H42N2O4
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.31
• IUPAC Name: N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1
• InChI: InChI=1S/C29H42N2O4/c1-6-10-19-30-29(33)25(7-2)31(21-24-13-11-22(5)12-14-24)28(32)18-16-23-15-17-26(34-8-3)27(20-23)35-9-4/h11-15,17,20,25H,6-10,16,18-19,21H2,1-5H3,(H,30,33)
• InChIKey: PQEWKRCHNYCCFH-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	5.45
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-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide?

The IUPAC name of N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 132986815) is N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide.

What is the SMILES notation for N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide?

The canonical SMILES for N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide is CCCCNC(=O)C(CC)N(Cc1ccc(C)cc1)C(=O)CCc1ccc(OCC)c(OCC)c1.

What is the InChIKey of N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide?

The InChIKey is PQEWKRCHNYCCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O4/c1-6-10-19-30-29(33)25(7-2)31(21-24-13-11-22(5)12-14-24)28(32)18-16-23-15-17-26(34-8-3)27(20-23)35-9-4/h11-15,17,20,25H,6-10,16,18-19,21H2,1-5H3,(H,30,33).

What are the key properties of N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide?

N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 482.67 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[3-(3,4-diethoxyphenyl)propanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132986815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).