N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

C30H34Cl2N2O2 — CID 133204436

About N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (PubChem CID 133204436) has the molecular formula C30H34Cl2N2O2 and a molecular weight of 525.52 g/mol. Its IUPAC name is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133204436
• Molecular Formula: C30H34Cl2N2O2
• Molecular Weight: 525.52 g/mol
• Exact Mass: 524.20
• IUPAC Name: N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide
• SMILES: CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C30H34Cl2N2O2/c1-4-5-16-33-30(36)28(18-23-10-7-6-8-11-23)34(20-25-26(31)12-9-13-27(25)32)29(35)19-24-17-21(2)14-15-22(24)3/h6-15,17,28H,4-5,16,18-20H2,1-3H3,(H,33,36)
• InChIKey: YJVUTDUNMFINEX-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide (CID 133204436) is N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)C(Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1cc(C)ccc1C.

What is the InChIKey of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

The InChIKey is YJVUTDUNMFINEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N2O2/c1-4-5-16-33-30(36)28(18-23-10-7-6-8-11-23)34(20-25-26(31)12-9-13-27(25)32)29(35)19-24-17-21(2)14-15-22(24)3/h6-15,17,28H,4-5,16,18-20H2,1-3H3,(H,33,36).

What are the key properties of N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide?

N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 525.52 g/mol, XLogP of 6.71, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133204436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).