ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

C25H35N5O4 — CID 3241815

About ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 3241815) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
• PubChem CID: 3241815
• Molecular Formula: C25H35N5O4
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.27
• IUPAC Name: ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Nc2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
• InChI: InChI=1S/C25H35N5O4/c1-2-34-25(33)30-11-8-20(9-12-30)27-22-21(23(31)24(22)32)26-10-13-28-14-16-29(17-15-28)18-19-6-4-3-5-7-19/h3-7,20,26-27H,2,8-18H2,1H3
• InChIKey: JSVKDAATNVWXBC-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 3241815) is ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1.

What is the InChIKey of ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

The InChIKey is JSVKDAATNVWXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-2-34-25(33)30-11-8-20(9-12-30)27-22-21(23(31)24(22)32)26-10-13-28-14-16-29(17-15-28)18-19-6-4-3-5-7-19/h3-7,20,26-27H,2,8-18H2,1H3.

What are the key properties of ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?

ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 469.59 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3241815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).