2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C31H37BrN2O3 — CID 133226978

About 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133226978) has the molecular formula C31H37BrN2O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133226978
• Molecular Formula: C31H37BrN2O3
• Molecular Weight: 565.55 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br
• InChI: InChI=1S/C31H37BrN2O3/c1-5-23(4)33-31(36)28(18-24-12-8-6-9-13-24)34(20-25-14-10-7-11-15-25)30(35)21-37-29-17-16-26(22(2)3)19-27(29)32/h6-17,19,22-23,28H,5,18,20-21H2,1-4H3,(H,33,36)
• InChIKey: RRNWUFDIJUAJOA-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133226978) is 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

What is the SMILES notation for 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The canonical SMILES for 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccccc1)C(=O)COc1ccc(C(C)C)cc1Br.

What is the InChIKey of 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The InChIKey is RRNWUFDIJUAJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O3/c1-5-23(4)33-31(36)28(18-24-12-8-6-9-13-24)34(20-25-14-10-7-11-15-25)30(35)21-37-29-17-16-26(22(2)3)19-27(29)32/h6-17,19,22-23,28H,5,18,20-21H2,1-4H3,(H,33,36).

What are the key properties of 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 565.55 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133226978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).