2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C27H27BrN2O4 — CID 132622496

About 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132622496) has the molecular formula C27H27BrN2O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 132622496
• Molecular Formula: C27H27BrN2O4
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.12
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27BrN2O4/c1-29-27(32)23(15-19-5-3-2-4-6-19)30(17-21-7-11-22(28)12-8-21)26(31)14-10-20-9-13-24-25(16-20)34-18-33-24/h2-9,11-13,16,23H,10,14-15,17-18H2,1H3,(H,29,32)
• InChIKey: OKGXNXFIMDJAER-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132622496) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2.

What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is OKGXNXFIMDJAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O4/c1-29-27(32)23(15-19-5-3-2-4-6-19)30(17-21-7-11-22(28)12-8-21)26(31)14-10-20-9-13-24-25(16-20)34-18-33-24/h2-9,11-13,16,23H,10,14-15,17-18H2,1H3,(H,29,32).

What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 523.43 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132622496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).