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

C19H22N2O4 — CID 3245187

IUPACethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C19H22N2O4/c1-4-25-19(24)21-9-7-20(8-10-21)16-15(17(22)18(16)23)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyVEDHJDUOGFBORQ-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.84
Rot. Bonds3

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

ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 3245187) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID3245187
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1
InChIInChI=1S/C19H22N2O4/c1-4-25-19(24)21-9-7-20(8-10-21)16-15(17(22)18(16)23)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyVEDHJDUOGFBORQ-UHFFFAOYSA-N
XLogP1.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 3245187) is ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(-c3ccc(C)c(C)c3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is VEDHJDUOGFBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-25-19(24)21-9-7-20(8-10-21)16-15(17(22)18(16)23)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3245187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).