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

C19H23N3O5 — CID 46260353

IUPACethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(Nc3ccc(OC)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H23N3O5/c1-3-27-19(25)22-10-8-13(9-11-22)21-16-15(17(23)18(16)24)20-12-4-6-14(26-2)7-5-12/h4-7,13,20-21H,3,8-11H2,1-2H3
InChIKeyPPFKTRKMBRULOY-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.07
Rot. Bonds6

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

ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (PubChem CID 46260353) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
PubChem CID46260353
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nameethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2c(Nc3ccc(OC)cc3)c(=O)c2=O)CC1
InChIInChI=1S/C19H23N3O5/c1-3-27-19(25)22-10-8-13(9-11-22)21-16-15(17(23)18(16)24)20-12-4-6-14(26-2)7-5-12/h4-7,13,20-21H,3,8-11H2,1-2H3
InChIKeyPPFKTRKMBRULOY-UHFFFAOYSA-N
XLogP2.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 113014186
ethyl 4-[2-[(4-methoxybenzoyl)amino]ethylamino]piperidine-1-carboxylate
CID 25010865
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CID 119050059
ethyl 4-[[(4S)-1-[(4-methoxyphenyl)methyl]-7-oxoazepan-4-yl]amino]piperidine-1-carboxylate
CID 42472873
ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 129425055
ethyl 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531181
ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 98220237
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
ethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]piperazine-1-carboxylate;hydrochloride
CID 44828363

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate (CID 46260353) is ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2c(Nc3ccc(OC)cc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
The InChIKey is PPFKTRKMBRULOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-3-27-19(25)22-10-8-13(9-11-22)21-16-15(17(23)18(16)24)20-12-4-6-14(26-2)7-5-12/h4-7,13,20-21H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46260353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).