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

C26H33FN2O4 — CID 132718608

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

N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132718608) has the molecular formula C26H33FN2O4 and a molecular weight of 456.56 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
• PubChem CID: 132718608
• Molecular Formula: C26H33FN2O4
• Molecular Weight: 456.56 g/mol
• Exact Mass: 456.24
• IUPAC Name: N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide
• SMILES: CCC(C)NC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H33FN2O4/c1-4-18(3)28-26(31)22(5-2)29(17-20-6-10-21(27)11-7-20)25(30)13-9-19-8-12-23-24(16-19)33-15-14-32-23/h6-8,10-12,16,18,22H,4-5,9,13-15,17H2,1-3H3,(H,28,31)
• InChIKey: RKJIYGIHVAREBJ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.56
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide (CID 132718608) is N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide.

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

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

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

The InChIKey is RKJIYGIHVAREBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O4/c1-4-18(3)28-26(31)22(5-2)29(17-20-6-10-21(27)11-7-20)25(30)13-9-19-8-12-23-24(16-19)33-15-14-32-23/h6-8,10-12,16,18,22H,4-5,9,13-15,17H2,1-3H3,(H,28,31).

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

N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 456.56 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132718608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).