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

C24H30N2O4 — CID 20880700

IUPACethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCC(Cc4ccccc4)CC3)c(=O)c2=O)C1
InChIInChI=1S/C24H30N2O4/c1-2-30-24(29)19-9-6-12-26(16-19)21-20(22(27)23(21)28)25-13-10-18(11-14-25)15-17-7-4-3-5-8-17/h3-5,7-8,18-19H,2,6,9-16H2,1H3
InChIKeyLDXRMGUEJYCYTO-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.52
Rot. Bonds6

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

ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 20880700) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID20880700
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nameethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2c(N3CCC(Cc4ccccc4)CC3)c(=O)c2=O)C1
InChIInChI=1S/C24H30N2O4/c1-2-30-24(29)19-9-6-12-26(16-19)21-20(22(27)23(21)28)25-13-10-18(11-14-25)15-17-7-4-3-5-8-17/h3-5,7-8,18-19H,2,6,9-16H2,1H3
InChIKeyLDXRMGUEJYCYTO-UHFFFAOYSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(2-{[2-(4-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16194071
Ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
CID 16193832
Ethyl 1-{3,4-dioxo-2-[(2-phenylethyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 16193934
Ethyl 1-[2-(4-benzylpiperazin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 5307367
Ethyl 1-[2-({2-[benzyl(methyl)amino]ethyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 5309102
Ethyl 1-(4,4-diphenylbut-3-en-1-yl)piperidine-3-carboxylate
CID 44372764
Ethyl 1-[2-({3-[benzyl(methyl)amino]propyl}amino)-3,4-dioxocyclobut-1-en-1-yl]piperidine-3-carboxylate
CID 3245158
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 5307509
Ethyl 1-{3,4-dioxo-2-[(3-phenylpropyl)amino]cyclobut-1-en-1-yl}piperidine-4-carboxylate
CID 46257939
Ethyl 1-{3,4-dioxo-2-[(3-phenylpropyl)amino]cyclobut-1-en-1-yl}piperidine-3-carboxylate
CID 20880694
Ethyl 1-{2-[(diphenylmethyl)amino]-3,4-dioxocyclobut-1-EN-1-YL}piperidine-3-carboxylate
CID 20880708
Ethyl 1-[2-(4-methylphenyl)-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 22550251

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 20880700) is ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2c(N3CCC(Cc4ccccc4)CC3)c(=O)c2=O)C1.
What is the InChIKey of ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is LDXRMGUEJYCYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-2-30-24(29)19-9-6-12-26(16-19)21-20(22(27)23(21)28)25-13-10-18(11-14-25)15-17-7-4-3-5-8-17/h3-5,7-8,18-19H,2,6,9-16H2,1H3.
What are the key properties of ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-benzylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 20880700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).