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

C24H29BrN2O4 — CID 133211878

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211878) has the molecular formula C24H29BrN2O4 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 133211878
• Molecular Formula: C24H29BrN2O4
• Molecular Weight: 489.41 g/mol
• Exact Mass: 488.13
• IUPAC Name: 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H29BrN2O4/c1-16(2)13-26-24(29)17(3)27(14-19-4-8-20(25)9-5-19)23(28)11-7-18-6-10-21-22(12-18)31-15-30-21/h4-6,8-10,12,16-17H,7,11,13-15H2,1-3H3,(H,26,29)
• InChIKey: YCOBOKIPRONHTR-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	4.30
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-(2-methylpropyl)propanamide?

The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 133211878) is 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)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-(2-methylpropyl)propanamide?

The InChIKey is YCOBOKIPRONHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O4/c1-16(2)13-26-24(29)17(3)27(14-19-4-8-20(25)9-5-19)23(28)11-7-18-6-10-21-22(12-18)31-15-30-21/h4-6,8-10,12,16-17H,7,11,13-15H2,1-3H3,(H,26,29).

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

2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 489.41 g/mol, XLogP of 4.30, 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-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).