Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate

C25H35N5O4 — CID 3241815

About Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate

Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate (PubChem CID 3241815) has the molecular formula C25H35N5O4 and a molecular weight of 469.60 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)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate
• PubChem CID: 3241815
• Molecular Formula: C25H35N5O4
• Molecular Weight: 469.60 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(CC1)NC2=C(C(=O)C2=O)NCCN3CCN(CC3)CC4=CC=CC=C4
• 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: 2.10
• TPSA: 94.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: 763

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.60
LogP ≤ 5	2.10
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)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate?

The IUPAC name of Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-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)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate?

The canonical SMILES for Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(CC1)NC2=C(C(=O)C2=O)NCCN3CCN(CC3)CC4=CC=CC=C4.

What is the InChIKey of Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-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)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate?

Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate has a molecular weight of 469.60 g/mol, XLogP of 2.10, 10 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)ethyl]amino}-3,4-dioxocyclobut-1-en-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).