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

C29H33BrN2O4 — CID 133228425

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

2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228425) has the molecular formula C29H33BrN2O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228425
• Molecular Formula: C29H33BrN2O4
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.16
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC
• InChI: InChI=1S/C29H33BrN2O4/c1-4-21(2)31-29(34)25(18-22-11-6-5-7-12-22)32(19-23-13-10-14-24(30)17-23)28(33)20-36-27-16-9-8-15-26(27)35-3/h5-17,21,25H,4,18-20H2,1-3H3,(H,31,34)
• InChIKey: XQGWJFQGWCVMTB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228425) is 2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1OC.

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

The InChIKey is XQGWJFQGWCVMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O4/c1-4-21(2)31-29(34)25(18-22-11-6-5-7-12-22)32(19-23-13-10-14-24(30)17-23)28(33)20-36-27-16-9-8-15-26(27)35-3/h5-17,21,25H,4,18-20H2,1-3H3,(H,31,34).

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

2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 553.50 g/mol, XLogP of 5.39, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).