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

C10H18N2O — CID 82704652

IUPAC3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C10H18N2O/c1-8(2)6-10(13)12-5-4-11-7-9(12)3/h6,9,11H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyUATHFXJVQIGMKF-VIFPVBQESA-N
MW182.27 g/mol
LogP0.77
Rot. Bonds1

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

3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one (PubChem CID 82704652) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
PubChem CID82704652
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C10H18N2O/c1-8(2)6-10(13)12-5-4-11-7-9(12)3/h6,9,11H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyUATHFXJVQIGMKF-VIFPVBQESA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.77
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

1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 54446440
1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 55300442
3-(4-methoxyphenyl)-1-(2-methylpiperazin-1-yl)but-2-en-1-one
CID 126766989
(2S)-2-methylpiperazine-1-carboxamide
CID 66855874
1-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-3-methylbut-2-en-1-one
CID 130991658
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
(Z)-2-methyl-1-[(2S)-2-methylpiperazin-1-yl]pent-2-en-1-one
CID 82704552
[(1R,2R)-2-methylcyclopropyl]-(2-methylpiperazin-1-yl)methanone
CID 155385369
5,9,13,17-tetramethyl-1-(2-methylpiperazin-1-yl)octadeca-4,8,12,16-tetraen-1-one
CID 70471801
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903
2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128920292
(2S)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128923025

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one (CID 82704652) is 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCNC[C@@H]1C.
What is the InChIKey of 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is UATHFXJVQIGMKF-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18N2O/c1-8(2)6-10(13)12-5-4-11-7-9(12)3/h6,9,11H,4-5,7H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 82704652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).