4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide

C₂₉H₂₆N₄O₆ — CID 178099817

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide

4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide (PubChem CID 178099817) has the molecular formula C₂₉H₂₆N₄O₆ and a molecular weight of 526.55 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide.

Molecular Properties

• Compound Name: 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide
• PubChem CID: 178099817
• Molecular Formula: C₂₉H₂₆N₄O₆
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.19
• IUPAC Name: 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCc4ccc(C(=O)NCCOc5ccccc5)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C29H26N4O6/c34-24-14-13-23(27(36)32-24)33-28(37)21-7-4-8-22(25(21)29(33)38)31-17-18-9-11-19(12-10-18)26(35)30-15-16-39-20-5-2-1-3-6-20/h1-12,23,31H,13-17H2,(H,30,35)(H,32,34,36)
• InChIKey: ZRTUUMVQACDOGE-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide?

The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide (CID 178099817) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide.

What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide?

The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(C(=O)NCCOc5ccccc5)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide?

The InChIKey is ZRTUUMVQACDOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c34-24-14-13-23(27(36)32-24)33-28(37)21-7-4-8-22(25(21)29(33)38)31-17-18-9-11-19(12-10-18)26(35)30-15-16-39-20-5-2-1-3-6-20/h1-12,23,31H,13-17H2,(H,30,35)(H,32,34,36).

What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide?

4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide has a molecular weight of 526.55 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-N-(2-phenoxyethyl)benzamide is sourced from PubChem (CID 178099817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 178099817 — identifiers, structure, computed properties (public domain)

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