2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

C25H31BrCl2N2O3 — CID 132740524

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 132740524) has the molecular formula C25H31BrCl2N2O3 and a molecular weight of 558.34 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
• PubChem CID: 132740524
• Molecular Formula: C25H31BrCl2N2O3
• Molecular Weight: 558.34 g/mol
• Exact Mass: 556.09
• IUPAC Name: 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1Br
• InChI: InChI=1S/C25H31BrCl2N2O3/c1-5-6-11-29-25(32)17(4)30(14-18-7-9-21(27)22(28)12-18)24(31)15-33-23-10-8-19(16(2)3)13-20(23)26/h7-10,12-13,16-17H,5-6,11,14-15H2,1-4H3,(H,29,32)
• InChIKey: FGSUGDKXTCBWKK-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.34
LogP ≤ 5	6.59
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 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide (CID 132740524) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide.

What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?

The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc(C(C)C)cc1Br.

What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?

The InChIKey is FGSUGDKXTCBWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrCl2N2O3/c1-5-6-11-29-25(32)17(4)30(14-18-7-9-21(27)22(28)12-18)24(31)15-33-23-10-8-19(16(2)3)13-20(23)26/h7-10,12-13,16-17H,5-6,11,14-15H2,1-4H3,(H,29,32).

What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide?

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 558.34 g/mol, XLogP of 6.59, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 132740524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).