3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione

C25H19N3O5 — CID 5066691

About 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione

3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione (PubChem CID 5066691) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
• PubChem CID: 5066691
• Molecular Formula: C25H19N3O5
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.13
• IUPAC Name: 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
• SMILES: O=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1
• InChI: InChI=1S/C25H19N3O5/c29-23-12-19(26-13-15-5-10-21-22(11-15)32-14-31-21)25(30)28(23)17-8-6-16(7-9-17)24-27-18-3-1-2-4-20(18)33-24/h1-11,19,26H,12-14H2
• InChIKey: JCODARDTKQULLY-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione?

The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione (CID 5066691) is 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione is O=C1CC(NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1.

What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione?

The InChIKey is JCODARDTKQULLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c29-23-12-19(26-13-15-5-10-21-22(11-15)32-14-31-21)25(30)28(23)17-8-6-16(7-9-17)24-27-18-3-1-2-4-20(18)33-24/h1-11,19,26H,12-14H2.

What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione?

3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 441.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 5066691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).