N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide

C30H34Cl2N2O5 — CID 133207248

About N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide (PubChem CID 133207248) has the molecular formula C30H34Cl2N2O5 and a molecular weight of 573.52 g/mol. Its IUPAC name is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133207248
• Molecular Formula: C30H34Cl2N2O5
• Molecular Weight: 573.52 g/mol
• Exact Mass: 572.18
• IUPAC Name: N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C30H34Cl2N2O5/c1-4-5-13-33-30(36)28(15-21-9-7-6-8-10-21)34(19-22-11-12-26(31)27(32)14-22)29(35)20-39-25-17-23(37-2)16-24(18-25)38-3/h6-12,14,16-18,28H,4-5,13,15,19-20H2,1-3H3,(H,33,36)
• InChIKey: OAMYZBLEKUKPDF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide (CID 133207248) is N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1cc(OC)cc(OC)c1.

What is the InChIKey of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

The InChIKey is OAMYZBLEKUKPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O5/c1-4-5-13-33-30(36)28(15-21-9-7-6-8-10-21)34(19-22-11-12-26(31)27(32)14-22)29(35)20-39-25-17-23(37-2)16-24(18-25)38-3/h6-12,14,16-18,28H,4-5,13,15,19-20H2,1-3H3,(H,33,36).

What are the key properties of N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide?

N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide has a molecular weight of 573.52 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133207248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).