ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C18H21N3O4 — CID 46260482

IUPACethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C18H21N3O4/c1-2-25-18(24)21-10-8-20(9-11-21)15-14(16(22)17(15)23)19-12-13-6-4-3-5-7-13/h3-7,19H,2,8-12H2,1H3
InChIKeyOIZIQPNAFHDLOI-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.17
Rot. Bonds5

About ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 46260482) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID46260482
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Nameethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCc3ccccc3)c(=O)c2=O)CC1
InChIInChI=1S/C18H21N3O4/c1-2-25-18(24)21-10-8-20(9-11-21)15-14(16(22)17(15)23)19-12-13-6-4-3-5-7-13/h3-7,19H,2,8-12H2,1H3
InChIKeyOIZIQPNAFHDLOI-UHFFFAOYSA-N
XLogP1.17
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.17
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

tert-Butyl 4-Oxo-1-pentyl-6-phenyl-1,4-dihydropyridin-3-ylcarbamate
CID 49840909
Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 3236302
Ethyl 4-[2-({3-[ethyl(3-methylphenyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
CID 3239985
4-[[2-(3-Ethylanilino)-3,4-dioxo-1-cyclobutenyl]amino]-1-piperidinecarboxylic acid ethyl ester
CID 3241279
Ethyl 4-[(2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]piperidine-1-carboxylate
CID 3241815
Ethyl 4-{2-[(4-fluorobenzyl)amino]-3,4-dioxocyclobut-1-en-1-yl}piperazine-1-carboxylate
CID 16193830
Ethyl 4-[2-[[4-(dimethylamino)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 9550938
Ethyl 4-(2-{[(4-chlorophenyl)methyl]amino}-3,4-dioxocyclobut-1-EN-1-YL)piperazine-1-carboxylate
CID 9550909
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
CID 5308244
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 1-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3237256

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 46260482) is ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCc3ccccc3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is OIZIQPNAFHDLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-25-18(24)21-10-8-20(9-11-21)15-14(16(22)17(15)23)19-12-13-6-4-3-5-7-13/h3-7,19H,2,8-12H2,1H3.
What are the key properties of ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(benzylamino)-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46260482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).