4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

C31H38N2O4 — CID 133196015

About 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide

4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (PubChem CID 133196015) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• PubChem CID: 133196015
• Molecular Formula: C31H38N2O4
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.28
• IUPAC Name: 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
• SMILES: COc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C31H38N2O4/c1-23(2)32-31(35)29(21-25-11-6-5-7-12-25)33(22-26-13-8-10-24(3)20-26)30(34)14-9-19-37-28-17-15-27(36-4)16-18-28/h5-8,10-13,15-18,20,23,29H,9,14,19,21-22H2,1-4H3,(H,32,35)
• InChIKey: KTESNMXREAMMQM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	5.33
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 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The IUPAC name of 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide (CID 133196015) is 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide.

What is the SMILES notation for 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The canonical SMILES for 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is COc1ccc(OCCCC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)C)cc1.

What is the InChIKey of 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

The InChIKey is KTESNMXREAMMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-23(2)32-31(35)29(21-25-11-6-5-7-12-25)33(22-26-13-8-10-24(3)20-26)30(34)14-9-19-37-28-17-15-27(36-4)16-18-28/h5-8,10-13,15-18,20,23,29H,9,14,19,21-22H2,1-4H3,(H,32,35).

What are the key properties of 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide?

4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide has a molecular weight of 502.66 g/mol, XLogP of 5.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenoxy)-N-[(3-methylphenyl)methyl]-N-[1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide is sourced from PubChem (CID 133196015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).