Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate

C23H32N4O4 — CID 3236302

IUPACethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCN(CCCNC1=C(C(=O)C1=O)N2CCN(CC2)C(=O)OCC)CC3=CC=CC=C3
InChIInChI=1S/C23H32N4O4/c1-3-25(17-18-9-6-5-7-10-18)12-8-11-24-19-20(22(29)21(19)28)26-13-15-27(16-14-26)23(30)31-4-2/h5-7,9-10,24H,3-4,8,11-17H2,1-2H3
InChIKeyMYFVWGDYJNFUHQ-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.40
Rot. Bonds11

About Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate

Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate (PubChem CID 3236302) has the molecular formula C23H32N4O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound NameEthyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate
PubChem CID3236302
Molecular FormulaC23H32N4O4
Molecular Weight428.50 g/mol
Exact Mass428.24
IUPAC Nameethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCN(CCCNC1=C(C(=O)C1=O)N2CCN(CC2)C(=O)OCC)CC3=CC=CC=C3
InChIInChI=1S/C23H32N4O4/c1-3-25(17-18-9-6-5-7-10-18)12-8-11-24-19-20(22(29)21(19)28)26-13-15-27(16-14-26)23(30)31-4-2/h5-7,9-10,24H,3-4,8,11-17H2,1-2H3
InChIKeyMYFVWGDYJNFUHQ-UHFFFAOYSA-N
XLogP2.40
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity679

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
squarunkin A
CID 134611887
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 1-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-4-carboxylate
CID 3237256
Ethyl 1-(2-{[3-(4-benzylpiperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-4-carboxylate
CID 3243670
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-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate?
The IUPAC name of Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate (CID 3236302) is ethyl 4-[2-[3-[benzyl(ethyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate?
The canonical SMILES for Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate is CCN(CCCNC1=C(C(=O)C1=O)N2CCN(CC2)C(=O)OCC)CC3=CC=CC=C3.
What is the InChIKey of Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate?
The InChIKey is MYFVWGDYJNFUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-3-25(17-18-9-6-5-7-10-18)12-8-11-24-19-20(22(29)21(19)28)26-13-15-27(16-14-26)23(30)31-4-2/h5-7,9-10,24H,3-4,8,11-17H2,1-2H3.
What are the key properties of Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate?
Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 2.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 4-[2-({3-[benzyl(ethyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 3236302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).