ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate

C28H36N4O6 — CID 58996541

About ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate

ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate (PubChem CID 58996541) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate.

Molecular Properties

• Compound Name: ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
• PubChem CID: 58996541
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate
• SMILES: [H]/N=C(\OCC)c1ccc(OCCCN2CCN(CCCOc3ccc(/C(=N/[H])OCC)cc3)C(=O)C2=O)cc1
• InChI: InChI=1S/C28H36N4O6/c1-3-35-25(29)21-7-11-23(12-8-21)37-19-5-15-31-17-18-32(28(34)27(31)33)16-6-20-38-24-13-9-22(10-14-24)26(30)36-4-2/h7-14,29-30H,3-6,15-20H2,1-2H3/b29-25-,30-26-
• InChIKey: FLYLIORWTQNDSK-IDDWGTJGSA-N
• XLogP: 3.32
• TPSA: 125.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate?

The IUPAC name of ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate (CID 58996541) is ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate.

What is the SMILES notation for ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate?

The canonical SMILES for ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate is [H]/N=C(\OCC)c1ccc(OCCCN2CCN(CCCOc3ccc(/C(=N/[H])OCC)cc3)C(=O)C2=O)cc1.

What is the InChIKey of ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate?

The InChIKey is FLYLIORWTQNDSK-IDDWGTJGSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-3-35-25(29)21-7-11-23(12-8-21)37-19-5-15-31-17-18-32(28(34)27(31)33)16-6-20-38-24-13-9-22(10-14-24)26(30)36-4-2/h7-14,29-30H,3-6,15-20H2,1-2H3/b29-25-,30-26-.

What are the key properties of ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate?

ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate has a molecular weight of 524.62 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[4-[3-[4-(C-ethoxycarbonimidoyl)phenoxy]propyl]-2,3-dioxopiperazin-1-yl]propoxy]benzenecarboximidate is sourced from PubChem (CID 58996541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).