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

C20H25N3O4 — CID 3241279

IUPACethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(Nc3cccc(CC)c3)c(=O)c2=O)CC1
InChIInChI=1S/C20H25N3O4/c1-3-13-6-5-7-15(12-13)22-17-16(18(24)19(17)25)21-14-8-10-23(11-9-14)20(26)27-4-2/h5-7,12,14,21-22H,3-4,8-11H2,1-2H3
InChIKeyGCSSZOOHFWEMGE-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.62
Rot. Bonds6

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

ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 3241279) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID3241279
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(Nc3cccc(CC)c3)c(=O)c2=O)CC1
InChIInChI=1S/C20H25N3O4/c1-3-13-6-5-7-15(12-13)22-17-16(18(24)19(17)25)21-14-8-10-23(11-9-14)20(26)27-4-2/h5-7,12,14,21-22H,3-4,8-11H2,1-2H3
InChIKeyGCSSZOOHFWEMGE-UHFFFAOYSA-N
XLogP2.62
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
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 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 3241279) is ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(Nc3cccc(CC)c3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is GCSSZOOHFWEMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-13-6-5-7-15(12-13)22-17-16(18(24)19(17)25)21-14-8-10-23(11-9-14)20(26)27-4-2/h5-7,12,14,21-22H,3-4,8-11H2,1-2H3.
What are the key properties of ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-ethylanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3241279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).