ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate

C26H36N4O4 — CID 3243670

IUPACethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C26H36N4O4/c1-2-34-26(33)21-9-13-30(14-10-21)23-22(24(31)25(23)32)27-11-6-12-28-15-17-29(18-16-28)19-20-7-4-3-5-8-20/h3-5,7-8,21,27H,2,6,9-19H2,1H3
InChIKeyCDRCAYDFONAVOW-UHFFFAOYSA-N
MW468.60 g/mol
LogP1.68
Rot. Bonds10

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

ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (PubChem CID 3243670) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
PubChem CID3243670
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Nameethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1
InChIInChI=1S/C26H36N4O4/c1-2-34-26(33)21-9-13-30(14-10-21)23-22(24(31)25(23)32)27-11-6-12-28-15-17-29(18-16-28)19-20-7-4-3-5-8-20/h3-5,7-8,21,27H,2,6,9-19H2,1H3
InChIKeyCDRCAYDFONAVOW-UHFFFAOYSA-N
XLogP1.68
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate (CID 3243670) is ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(NCCCN3CCN(Cc4ccccc4)CC3)c(=O)c2=O)CC1.
What is the InChIKey of ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
The InChIKey is CDRCAYDFONAVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-2-34-26(33)21-9-13-30(14-10-21)23-22(24(31)25(23)32)27-11-6-12-28-15-17-29(18-16-28)19-20-7-4-3-5-8-20/h3-5,7-8,21,27H,2,6,9-19H2,1H3.
What are the key properties of ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate?
ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate has a molecular weight of 468.60 g/mol, XLogP of 1.68, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[3-(4-benzylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3243670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).