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

C25H31FN2O4 — CID 132672529

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132672529) 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-propylbutanamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 132672529
• 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-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31FN2O4/c1-3-13-27-25(30)21(4-2)28(17-19-5-9-20(26)10-6-19)24(29)12-8-18-7-11-22-23(16-18)32-15-14-31-22/h5-7,9-11,16,21H,3-4,8,12-15,17H2,1-2H3,(H,27,30)
• InChIKey: IKCRKQFOLLDGQL-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.53
LogP ≤ 5	3.86
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-propylbutanamide?

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide (CID 132672529) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide.

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

The canonical SMILES for 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)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-propylbutanamide?

The InChIKey is IKCRKQFOLLDGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O4/c1-3-13-27-25(30)21(4-2)28(17-19-5-9-20(26)10-6-19)24(29)12-8-18-7-11-22-23(16-18)32-15-14-31-22/h5-7,9-11,16,21H,3-4,8,12-15,17H2,1-2H3,(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-propylbutanamide?

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 442.53 g/mol, XLogP of 3.86, 10 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-propylbutanamide is sourced from PubChem (CID 132672529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).