1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one

C13H22N2O2 — CID 142196646

IUPAC1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one
SMILESC=COC(=C)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H22N2O2/c1-6-17-11(2)12(16)14-7-9-15(10-8-14)13(3,4)5/h6H,1-2,7-10H2,3-5H3
InChIKeyGICDCRLITPDPDF-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.60
Rot. Bonds3

About 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one

1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one (PubChem CID 142196646) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one
PubChem CID142196646
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one
SMILESC=COC(=C)C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C13H22N2O2/c1-6-17-11(2)12(16)14-7-9-15(10-8-14)13(3,4)5/h6H,1-2,7-10H2,3-5H3
InChIKeyGICDCRLITPDPDF-UHFFFAOYSA-N
XLogP1.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5,6-Dihydro-1,4-dioxin-2-yl(4-ethyl-1-piperazinyl)methanone
CID 2359179
ethane;(Z)-2-ethoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 141954450
(Z)-2-ethoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 141954451
Ethane;2-ethenoxy-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 143432565
2-Ethenoxy-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 143432566
Ethane;2-ethenoxy-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 143432940
(Z)-2-ethenoxy-1-(4-propylpiperazin-1-yl)but-2-en-1-one
CID 143432990
ethane;(Z)-2-ethenoxy-1-(4-propylpiperazin-1-yl)but-2-en-1-one
CID 143677725
1-[4-Tert-butyl-2-(methoxymethyl)piperazin-1-yl]prop-2-en-1-one
CID 155794296
1-[4-[2-[(2-Methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one
CID 162423999
2,3-Dihydro-1,4-dioxin-5-yl-(4-methylpiperazin-1-yl)methanone
CID 4418579
1-(2,5-Dimethyl-4-propylpiperazin-1-yl)-2-ethoxyprop-2-en-1-one
CID 21419103

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one?
The IUPAC name of 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one (CID 142196646) is 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one is C=COC(=C)C(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one?
The InChIKey is GICDCRLITPDPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-6-17-11(2)12(16)14-7-9-15(10-8-14)13(3,4)5/h6H,1-2,7-10H2,3-5H3.
What are the key properties of 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one?
1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one has a molecular weight of 238.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylpiperazin-1-yl)-2-ethenoxyprop-2-en-1-one is sourced from PubChem (CID 142196646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).