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

C9H16N2O — CID 104976240

IUPAC1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C9H16N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h3,8,10H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyVIZWHPPYMZJNRI-QMMMGPOBSA-N
MW168.24 g/mol
LogP0.38
Rot. Bonds2

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

1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one (PubChem CID 104976240) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
PubChem CID104976240
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C9H16N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h3,8,10H,1,4-7H2,2H3/t8-/m0/s1
InChIKeyVIZWHPPYMZJNRI-QMMMGPOBSA-N
XLogP0.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
3-amino-1-[(3R)-3-methylpiperazin-1-yl]propan-1-one;hydrochloride
CID 130616004
1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
1-(3-methylpiperazin-1-yl)-2-(thian-4-yl)ethanone
CID 83145896
hydroxymethyl 3-methylpiperazine-1-carboxylate
CID 118679153
3,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580841
1-(3-methylpiperazin-1-yl)-2-propylsulfanylethanone
CID 119578055
4,4-dimethyl-1-(3-methylpiperazin-1-yl)pentan-1-one;hydrochloride
CID 119580889
[(3S)-3-methylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 104976372
2-(3-ethoxycyclobutyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 103162209
2-(2-methoxyethoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 105056363

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one (CID 104976240) is 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one?
The InChIKey is VIZWHPPYMZJNRI-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h3,8,10H,1,4-7H2,2H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one?
1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methylpiperazin-1-yl]but-3-en-1-one is sourced from PubChem (CID 104976240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).