(E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one

C9H16N2O — CID 104976222

IUPAC(E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C9H16N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h3-4,8,10H,5-7H2,1-2H3/b4-3+/t8-/m0/s1
InChIKeyOJAWBEFOYNJUHZ-RTMURIBGSA-N
MW168.24 g/mol
LogP0.38
Rot. Bonds1

About (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one

(E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one (PubChem CID 104976222) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one
PubChem CID104976222
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C9H16N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h3-4,8,10H,5-7H2,1-2H3/b4-3+/t8-/m0/s1
InChIKeyOJAWBEFOYNJUHZ-RTMURIBGSA-N
XLogP0.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

rel-(+)-(2E,4E)-1-((2R,5S)-2,4,5-Trimethyl-1-piperazinyl)-2,4-hexadien-1-one
CID 15939563
Nigragillin
CID 71454343
1-(2,5-Dimethylpiperazin-1-yl)hexa-2,4-dien-1-one
CID 77052214
3-Methyl-1-(prop-2-en-1-yl)piperazin-2-one
CID 20099299
2-(4-methylpiperazin-1-yl)-N-prop-2-enylpropanamide
CID 3229462
(2-Acrylamidopropyl)trimethylammonium chloride
CID 11820325
2-Dimethylaminopropyl acrylamide
CID 21707846
1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylpent-2-enamide
CID 72154971
(E)-N-[2-(4-ethylpiperazin-1-yl)propyl]-2-methylpent-2-enamide
CID 133576086
2-fluoro-1-[(3S)-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 153584656
(E)-4-fluoro-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one
CID 153584807

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one (CID 104976222) is (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is OJAWBEFOYNJUHZ-RTMURIBGSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h3-4,8,10H,5-7H2,1-2H3/b4-3+/t8-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one?
(E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-methylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 104976222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).