2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

C25H23BrCl2N2O3 — CID 132627022

About 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132627022) has the molecular formula C25H23BrCl2N2O3 and a molecular weight of 550.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132627022
• Molecular Formula: C25H23BrCl2N2O3
• Molecular Weight: 550.28 g/mol
• Exact Mass: 548.03
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C25H23BrCl2N2O3/c1-29-25(32)22(13-17-5-3-2-4-6-17)30(15-18-7-9-19(26)10-8-18)24(31)16-33-23-12-11-20(27)14-21(23)28/h2-12,14,22H,13,15-16H2,1H3,(H,29,32)
• InChIKey: RIWYZUMJMVOGAI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.28
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide (CID 132627022) is 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(Cl)cc1Cl.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is RIWYZUMJMVOGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrCl2N2O3/c1-29-25(32)22(13-17-5-3-2-4-6-17)30(15-18-7-9-19(26)10-8-18)24(31)16-33-23-12-11-20(27)14-21(23)28/h2-12,14,22H,13,15-16H2,1H3,(H,29,32).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 550.28 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132627022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).