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

C21H26N2O4 — CID 46257942

IUPACethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCc3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C21H26N2O4/c1-3-27-21(26)16-9-12-23(13-10-16)18-17(19(24)20(18)25)22-11-8-15-6-4-14(2)5-7-15/h4-7,16,22H,3,8-13H2,1-2H3
InChIKeyJWMCCJYGVUQJSR-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.03
Rot. Bonds7

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

ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 46257942) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID46257942
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCc3ccc(C)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C21H26N2O4/c1-3-27-21(26)16-9-12-23(13-10-16)18-17(19(24)20(18)25)22-11-8-15-6-4-14(2)5-7-15/h4-7,16,22H,3,8-13H2,1-2H3
InChIKeyJWMCCJYGVUQJSR-UHFFFAOYSA-N
XLogP2.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 3236429
CID 3236429
CID 3238133
CID 3238133
CID 3240817
CID 3240817
CID 9550498
CID 9550498
CID 16194071
CID 16194071
CID 16193832
CID 16193832
CID 16193934
CID 16193934
CID 3235674
CID 3235674
CID 3237256
CID 3237256
CID 3243670
CID 3243670
CID 5307367
CID 5307367
CID 5307567
CID 5307567

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 46257942) is ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCCc3ccc(C)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is JWMCCJYGVUQJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-27-21(26)16-9-12-23(13-10-16)18-17(19(24)20(18)25)22-11-8-15-6-4-14(2)5-7-15/h4-7,16,22H,3,8-13H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 370.45 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(4-methylphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46257942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).