1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one

C13H24N2O2 — CID 162423999

IUPAC1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-5-12(16)15-8-6-14(7-9-15)10-11-17-13(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyZQMHZGRGHLYDOA-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.13
Rot. Bonds4

About 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 162423999) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID162423999
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CCOC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-5-12(16)15-8-6-14(7-9-15)10-11-17-13(2,3)4/h5H,1,6-11H2,2-4H3
InChIKeyZQMHZGRGHLYDOA-UHFFFAOYSA-N
XLogP1.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one (CID 162423999) is 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CCOC(C)(C)C)CC1.
What is the InChIKey of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZQMHZGRGHLYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-12(16)15-8-6-14(7-9-15)10-11-17-13(2,3)4/h5H,1,6-11H2,2-4H3.
What are the key properties of 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162423999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).