2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

C24H30Br2N2O3 — CID 133195022

About 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 133195022) has the molecular formula C24H30Br2N2O3 and a molecular weight of 554.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 133195022
• Molecular Formula: C24H30Br2N2O3
• Molecular Weight: 554.32 g/mol
• Exact Mass: 552.06
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1Br
• InChI: InChI=1S/C24H30Br2N2O3/c1-15(2)19-8-11-22(21(26)12-19)31-14-23(29)28(17(5)24(30)27-16(3)4)13-18-6-9-20(25)10-7-18/h6-12,15-17H,13-14H2,1-5H3,(H,27,30)
• InChIKey: WAGDNIAANITLKZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.32
LogP ≤ 5	5.66
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-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide (CID 133195022) is 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(C(C)C)cc1Br.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is WAGDNIAANITLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Br2N2O3/c1-15(2)19-8-11-22(21(26)12-19)31-14-23(29)28(17(5)24(30)27-16(3)4)13-18-6-9-20(25)10-7-18/h6-12,15-17H,13-14H2,1-5H3,(H,27,30).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide?

2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 554.32 g/mol, XLogP of 5.66, 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-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 133195022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).