ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C23H32N4O4 — CID 3236302

About ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 3236302) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
• PubChem CID: 3236302
• Molecular Formula: C23H32N4O4
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.24
• IUPAC Name: ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1
• InChI: InChI=1S/C23H32N4O4/c1-3-25(17-18-9-6-5-7-10-18)12-8-11-24-19-20(22(29)21(19)28)26-13-15-27(16-14-26)23(30)31-4-2/h5-7,9-10,24H,3-4,8,11-17H2,1-2H3
• InChIKey: MYFVWGDYJNFUHQ-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 3236302) is ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCCCN(CC)Cc3ccccc3)c(=O)c2=O)CC1.

What is the InChIKey of ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

The InChIKey is MYFVWGDYJNFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-3-25(17-18-9-6-5-7-10-18)12-8-11-24-19-20(22(29)21(19)28)26-13-15-27(16-14-26)23(30)31-4-2/h5-7,9-10,24H,3-4,8,11-17H2,1-2H3.

What are the key properties of ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 1.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3236302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).