ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C25H26N2O4 — CID 20880708

IUPACethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NC(c3ccccc3)c3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C25H26N2O4/c1-2-31-25(30)19-14-9-15-27(16-19)22-21(23(28)24(22)29)26-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20,26H,2,9,14-16H2,1H3
InChIKeyQOPTZZWDENXLTP-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.26
Rot. Bonds7

About ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 20880708) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID20880708
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Nameethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(NC(c3ccccc3)c3ccccc3)c(=O)c2=O)C1
InChIInChI=1S/C25H26N2O4/c1-2-31-25(30)19-14-9-15-27(16-19)22-21(23(28)24(22)29)26-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20,26H,2,9,14-16H2,1H3
InChIKeyQOPTZZWDENXLTP-UHFFFAOYSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 20880708) is ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(NC(c3ccccc3)c3ccccc3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is QOPTZZWDENXLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-31-25(30)19-14-9-15-27(16-19)22-21(23(28)24(22)29)26-20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20,26H,2,9,14-16H2,1H3.
What are the key properties of ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(benzhydrylamino)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 20880708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).