2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C37H37N3O4 — CID 20625001

About 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 20625001) has the molecular formula C37H37N3O4 and a molecular weight of 587.72 g/mol. Its IUPAC name is 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• PubChem CID: 20625001
• Molecular Formula: C37H37N3O4
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
• SMILES: NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1
• InChI: InChI=1S/C37H37N3O4/c38-36(43)37(28-10-3-1-4-11-28,29-12-5-2-6-13-29)30-21-24-39(26-30)23-20-27-16-18-31(19-17-27)44-25-9-22-40-34(41)32-14-7-8-15-33(32)35(40)42/h1-8,10-19,30H,9,20-26H2,(H2,38,43)
• InChIKey: XYVGPJACXBZBKQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The IUPAC name of 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 20625001) is 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

What is the SMILES notation for 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The canonical SMILES for 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc(OCCCN3C(=O)c4ccccc4C3=O)cc2)C1.

What is the InChIKey of 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

The InChIKey is XYVGPJACXBZBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O4/c38-36(43)37(28-10-3-1-4-11-28,29-12-5-2-6-13-29)30-21-24-39(26-30)23-20-27-16-18-31(19-17-27)44-25-9-22-40-34(41)32-14-7-8-15-33(32)35(40)42/h1-8,10-19,30H,9,20-26H2,(H2,38,43).

What are the key properties of 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?

2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 587.72 g/mol, XLogP of 5.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 20625001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).