ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C16H24N4O4 — CID 46260468

IUPACethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C16H24N4O4/c1-3-24-16(23)20-10-8-19(9-11-20)13-12(14(21)15(13)22)18-6-4-17(2)5-7-18/h3-11H2,1-2H3
InChIKeyPYRRPHVZZYAGNV-UHFFFAOYSA-N
MW336.39 g/mol
LogP-0.69
Rot. Bonds3

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

ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260468) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260468
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nameethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C16H24N4O4/c1-3-24-16(23)20-10-8-19(9-11-20)13-12(14(21)15(13)22)18-6-4-17(2)5-7-18/h3-11H2,1-2H3
InChIKeyPYRRPHVZZYAGNV-UHFFFAOYSA-N
XLogP-0.69
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260468) is ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(N3CCN(C)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is PYRRPHVZZYAGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-3-24-16(23)20-10-8-19(9-11-20)13-12(14(21)15(13)22)18-6-4-17(2)5-7-18/h3-11H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of -0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).