1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one

C10H18N2O2 — CID 162736698

IUPAC1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
SMILESC=CC(=O)CN1CCN(C)C(CO)C1
InChIInChI=1S/C10H18N2O2/c1-3-10(14)7-12-5-4-11(2)9(6-12)8-13/h3,9,13H,1,4-8H2,2H3
InChIKeyZWJGCYASFJSZNX-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.65
Rot. Bonds4

About 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one

1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one (PubChem CID 162736698) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
PubChem CID162736698
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
SMILESC=CC(=O)CN1CCN(C)C(CO)C1
InChIInChI=1S/C10H18N2O2/c1-3-10(14)7-12-5-4-11(2)9(6-12)8-13/h3,9,13H,1,4-8H2,2H3
InChIKeyZWJGCYASFJSZNX-UHFFFAOYSA-N
XLogP-0.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-4-ethyl-1-methylpiperazin-2-yl]methanol
CID 147759267
1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 162736650
1-(3-methylpyrrolidin-1-yl)but-3-en-2-one
CID 167082770
2-[1-tert-butyl-4-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 167292044
(3S)-3-(hydroxymethyl)-4-methyl-1,4-diazepane-1-carbaldehyde
CID 89336757
2-[4-(carboxymethyl)-7,10-dimethyl-6-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 162453014
(1,4-dimethyl-1,4-diazepan-5-yl)methanol
CID 118068301
1-[2-(3-ethyl-4-methylpiperazin-1-yl)acetyl]piperidin-4-one
CID 63634097
[(2R)-4-[(5-chlorofuran-2-yl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99933061
2-dimethylsilylethyl (3S)-3-(hydroxymethyl)-4-methylpiperazine-1-carboxylate
CID 174092777
2-[4-methyl-1-(2-oxobut-3-enyl)piperazin-2-yl]acetonitrile
CID 162736652
[(2S)-4-[(2-ethylpyrimidin-5-yl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99930583

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one?
The IUPAC name of 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one (CID 162736698) is 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one?
The canonical SMILES for 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one is C=CC(=O)CN1CCN(C)C(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one?
The InChIKey is ZWJGCYASFJSZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-3-10(14)7-12-5-4-11(2)9(6-12)8-13/h3,9,13H,1,4-8H2,2H3.
What are the key properties of 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one?
1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one has a molecular weight of 198.27 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one is sourced from PubChem (CID 162736698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).