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

C24H33N5O4 — CID 5308043

IUPACethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C24H33N5O4/c1-2-33-24(32)29-16-14-28(15-17-29)21-20(22(30)23(21)31)25-8-9-26-10-12-27(13-11-26)18-19-6-4-3-5-7-19/h3-7,25H,2,8-18H2,1H3
InChIKeyOJDYWYKBUJSPPX-UHFFFAOYSA-N
MW455.56 g/mol
LogP0.79
Rot. Bonds8

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

ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 5308043) has the molecular formula C24H33N5O4 and a molecular weight of 455.56 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
PubChem CID5308043
Molecular FormulaC24H33N5O4
Molecular Weight455.56 g/mol
Exact Mass455.25
IUPAC Nameethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C24H33N5O4/c1-2-33-24(32)29-16-14-28(15-17-29)21-20(22(30)23(21)31)25-8-9-26-10-12-27(13-11-26)18-19-6-4-3-5-7-19/h3-7,25H,2,8-18H2,1H3
InChIKeyOJDYWYKBUJSPPX-UHFFFAOYSA-N
XLogP0.79
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
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-[(3,4-dioxo-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}cyclobut-1-en-1-yl)amino]piperidine-1-carboxylate
CID 3244533
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 5308043) is ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2c(NCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
The InChIKey is OJDYWYKBUJSPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O4/c1-2-33-24(32)29-16-14-28(15-17-29)21-20(22(30)23(21)31)25-8-9-26-10-12-27(13-11-26)18-19-6-4-3-5-7-19/h3-7,25H,2,8-18H2,1H3.
What are the key properties of ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-benzylpiperazin-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 5308043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).