1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one

C11H20N2O — CID 167152312

IUPAC1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CC)C[C@@H]1CC
InChIInChI=1S/C11H20N2O/c1-4-10-9-12(6-3)7-8-13(10)11(14)5-2/h5,10H,2,4,6-9H2,1,3H3/t10-/m0/s1
InChIKeyKDBNTJBJDMIYRF-JTQLQIEISA-N
MW196.29 g/mol
LogP1.12
Rot. Bonds3

About 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one

1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167152312) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167152312
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(CC)C[C@@H]1CC
InChIInChI=1S/C11H20N2O/c1-4-10-9-12(6-3)7-8-13(10)11(14)5-2/h5,10H,2,4,6-9H2,1,3H3/t10-/m0/s1
InChIKeyKDBNTJBJDMIYRF-JTQLQIEISA-N
XLogP1.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one (CID 167152312) is 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(CC)C[C@@H]1CC.
What is the InChIKey of 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is KDBNTJBJDMIYRF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-10-9-12(6-3)7-8-13(10)11(14)5-2/h5,10H,2,4,6-9H2,1,3H3/t10-/m0/s1.
What are the key properties of 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,4-diethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167152312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).