N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

C29H31Cl3N2O3 — CID 133207253

About N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide

N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133207253) has the molecular formula C29H31Cl3N2O3 and a molecular weight of 561.94 g/mol. Its IUPAC name is N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133207253
• Molecular Formula: C29H31Cl3N2O3
• Molecular Weight: 561.94 g/mol
• Exact Mass: 560.14
• IUPAC Name: N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C29H31Cl3N2O3/c1-3-4-14-33-29(36)27(17-21-8-6-5-7-9-21)34(18-22-10-12-25(31)26(32)16-22)28(35)19-37-23-11-13-24(30)20(2)15-23/h5-13,15-16,27H,3-4,14,17-19H2,1-2H3,(H,33,36)
• InChIKey: OMYYVVMWKOSWLE-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.94
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide (CID 133207253) is N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(Cl)c(C)c1.

What is the InChIKey of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is OMYYVVMWKOSWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl3N2O3/c1-3-4-14-33-29(36)27(17-21-8-6-5-7-9-21)34(18-22-10-12-25(31)26(32)16-22)28(35)19-37-23-11-13-24(30)20(2)15-23/h5-13,15-16,27H,3-4,14,17-19H2,1-2H3,(H,33,36).

What are the key properties of N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide?

N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 561.94 g/mol, XLogP of 6.89, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).