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

C17H26N4O4 — CID 46260477

IUPACethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCN(CC)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H26N4O4/c1-3-18-5-7-19(8-6-18)13-14(16(23)15(13)22)20-9-11-21(12-10-20)17(24)25-4-2/h3-12H2,1-2H3
InChIKeyHTQUGTDIMJNEHO-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.30
Rot. Bonds4

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

ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260477) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260477
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nameethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(N3CCN(CC)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C17H26N4O4/c1-3-18-5-7-19(8-6-18)13-14(16(23)15(13)22)20-9-11-21(12-10-20)17(24)25-4-2/h3-12H2,1-2H3
InChIKeyHTQUGTDIMJNEHO-UHFFFAOYSA-N
XLogP-0.30
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(azepan-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 46260454
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CID 112870858
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CID 23424429
ethyl 4-[6-(4-ethylpiperazine-1-carbonyl)pyridazin-3-yl]piperazine-1-carboxylate
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CID 58181055
CID 58181055
ethyl 4-[5-(4-ethylpiperazine-1-carbonyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109230451
ethyl 4-[[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260396
ethyl 4-[4-(4-ethylpiperazine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 109302562
ethyl 4-carbamoylpiperazine-1-carboxylate
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ethyl azetidine-1-carboxylate
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ethyl 4-oxopiperidine-1-carboxylate;methane
CID 143127714
ethyl 4-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108944536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260477) is ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(N3CCN(CC)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is HTQUGTDIMJNEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-3-18-5-7-19(8-6-18)13-14(16(23)15(13)22)20-9-11-21(12-10-20)17(24)25-4-2/h3-12H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 350.42 g/mol, XLogP of -0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).