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

C31H37BrN2O3 — CID 133259274

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

2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259274) has the molecular formula C31H37BrN2O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133259274
• Molecular Formula: C31H37BrN2O3
• Molecular Weight: 565.55 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C
• InChI: InChI=1S/C31H37BrN2O3/c1-5-23(4)33-31(36)28(19-24-11-7-6-8-12-24)34(20-25-15-17-26(32)18-16-25)30(35)21-37-29-14-10-9-13-27(29)22(2)3/h6-18,22-23,28H,5,19-21H2,1-4H3,(H,33,36)
• InChIKey: PLBLTBGWYVYLSR-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-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259274) is 2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1C(C)C.

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

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

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

2-[(4-bromophenyl)methyl-[2-(2-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-[(4-bromophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).