2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C25H31FN2O4 — CID 132714640

About 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132714640) has the molecular formula C25H31FN2O4 and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132714640
• Molecular Formula: C25H31FN2O4
• Molecular Weight: 442.53 g/mol
• Exact Mass: 442.23
• IUPAC Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CC(C)CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31FN2O4/c1-17(2)15-27-25(30)18(3)28(16-20-4-8-21(26)9-5-20)24(29)11-7-19-6-10-22-23(14-19)32-13-12-31-22/h4-6,8-10,14,17-18H,7,11-13,15-16H2,1-3H3,(H,27,30)
• InChIKey: FOULTFKRBIXSEK-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132714640) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is FOULTFKRBIXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-17(2)15-27-25(30)18(3)28(16-20-4-8-21(26)9-5-20)24(29)11-7-19-6-10-22-23(14-19)32-13-12-31-22/h4-6,8-10,14,17-18H,7,11-13,15-16H2,1-3H3,(H,27,30).

What are the key properties of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 442.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132714640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).