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

C19H22N2O4 — CID 3238133

IUPACethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H22N2O4/c1-3-25-19(24)21-10-8-14(9-11-21)20-16-15(17(22)18(16)23)13-6-4-12(2)5-7-13/h4-7,14,20H,3,8-11H2,1-2H3
InChIKeyKSPPMIJXWVTPHT-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.29
Rot. Bonds4

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

ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 3238133) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID3238133
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Nameethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H22N2O4/c1-3-25-19(24)21-10-8-14(9-11-21)20-16-15(17(22)18(16)23)13-6-4-12(2)5-7-13/h4-7,14,20H,3,8-11H2,1-2H3
InChIKeyKSPPMIJXWVTPHT-UHFFFAOYSA-N
XLogP2.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-[(phenylacetyl)amino]piperidine-1-carboxylate
CID 5127120
Ethyl 4-[(3-phenylpropanoyl)amino]piperidine-1-carboxylate
CID 4566793
Ethyl 1-[2-({4-[(sec-butylamino)carbonyl]benzyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3236429
Ethyl 4-{[2-(3,4-dimethylphenyl)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate
CID 3241837
Ethyl 4-[2-(4-isopropylphenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 3245783
4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(2-phenylethyl)cyclohexanecarboxamide
CID 15945456
4-({[2-(4-methylpiperidin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}methyl)-N-(3-phenylpropyl)cyclohexanecarboxamide
CID 16195567
Ethyl 4-{[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]amino}piperidine-1-carboxylate
CID 9550914
Ethyl 4-[2-(4-methylphenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 3236271
Ethyl 4-[(4-oxo-4-phenylbutanoyl)amino]piperidine-1-carboxylate
CID 3243449
Ethyl 4-[2-(3,4-dimethylphenyl)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 3245187
Ethyl 4-[(3,4-dioxo-2-phenylcyclobuten-1-yl)amino]piperidine-1-carboxylate
CID 3467642

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 3238133) is ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(-c3ccc(C)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is KSPPMIJXWVTPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-25-19(24)21-10-8-14(9-11-21)20-16-15(17(22)18(16)23)13-6-4-12(2)5-7-13/h4-7,14,20H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3238133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).