N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide

C25H29N3O6 — CID 55957964

About N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 55957964) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 55957964
• Molecular Formula: C25H29N3O6
• Molecular Weight: 467.52 g/mol
• Exact Mass: 467.21
• IUPAC Name: N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C25H29N3O6/c1-2-19(18-7-3-4-8-20(18)32-15-24(30)28-11-5-6-12-28)27-23(29)14-26-25(31)17-9-10-21-22(13-17)34-16-33-21/h3-4,7-10,13,19H,2,5-6,11-12,14-16H2,1H3,(H,26,31)(H,27,29)
• InChIKey: YMPDZYIWXVAHLF-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.52
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide (CID 55957964) is N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide is CCC(NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1OCC(=O)N1CCCC1.

What is the InChIKey of N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is YMPDZYIWXVAHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-2-19(18-7-3-4-8-20(18)32-15-24(30)28-11-5-6-12-28)27-23(29)14-26-25(31)17-9-10-21-22(13-17)34-16-33-21/h3-4,7-10,13,19H,2,5-6,11-12,14-16H2,1H3,(H,26,31)(H,27,29).

What are the key properties of N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide?

N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propylamino]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 55957964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).