2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C28H30BrClN2O3 — CID 133259269

About 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259269) has the molecular formula C28H30BrClN2O3 and a molecular weight of 557.92 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133259269
• Molecular Formula: C28H30BrClN2O3
• Molecular Weight: 557.92 g/mol
• Exact Mass: 556.11
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1
• InChI: InChI=1S/C28H30BrClN2O3/c1-3-20(2)31-28(34)26(16-21-8-5-4-6-9-21)32(18-22-12-14-23(29)15-13-22)27(33)19-35-25-11-7-10-24(30)17-25/h4-15,17,20,26H,3,16,18-19H2,1-2H3,(H,31,34)
• InChIKey: QJBZACXYXSTPOR-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259269) is 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1cccc(Cl)c1.

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

The InChIKey is QJBZACXYXSTPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrClN2O3/c1-3-20(2)31-28(34)26(16-21-8-5-4-6-9-21)32(18-22-12-14-23(29)15-13-22)27(33)19-35-25-11-7-10-24(30)17-25/h4-15,17,20,26H,3,16,18-19H2,1-2H3,(H,31,34).

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

2-[(4-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 557.92 g/mol, XLogP of 6.04, 11 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-(3-chlorophenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).