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

C25H31FN2O4 — CID 132672528

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132672528) 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-propan-2-ylbutanamide.

Molecular Properties

• Compound Name: 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
• PubChem CID: 132672528
• 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-propan-2-ylbutanamide
• SMILES: CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H31FN2O4/c1-4-21(25(30)27-17(2)3)28(16-19-5-9-20(26)10-6-19)24(29)12-8-18-7-11-22-23(15-18)32-14-13-31-22/h5-7,9-11,15,17,21H,4,8,12-14,16H2,1-3H3,(H,27,30)
• InChIKey: PGEPYGKXYUQJQE-UHFFFAOYSA-N
• XLogP: 3.86
• 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	3.86
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-propan-2-ylbutanamide?

The IUPAC name of 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132672528) is 2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

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

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

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

2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 442.53 g/mol, XLogP of 3.86, 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-propan-2-ylbutanamide is sourced from PubChem (CID 132672528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).