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

C9H16N2O — CID 162736650

IUPAC1-(4-methylpiperazin-1-yl)but-3-en-2-one
SMILESC=CC(=O)CN1CCN(C)CC1
InChIInChI=1S/C9H16N2O/c1-3-9(12)8-11-6-4-10(2)5-7-11/h3H,1,4-8H2,2H3
InChIKeyLXSWTEPTJYKFKU-UHFFFAOYSA-N
MW168.24 g/mol
LogP-0.01
Rot. Bonds3

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

1-(4-methylpiperazin-1-yl)but-3-en-2-one (PubChem CID 162736650) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)but-3-en-2-one
PubChem CID162736650
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(4-methylpiperazin-1-yl)but-3-en-2-one
SMILESC=CC(=O)CN1CCN(C)CC1
InChIInChI=1S/C9H16N2O/c1-3-9(12)8-11-6-4-10(2)5-7-11/h3H,1,4-8H2,2H3
InChIKeyLXSWTEPTJYKFKU-UHFFFAOYSA-N
XLogP-0.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethenylbut-2-enyl)-4-methylpiperazine
CID 123509930
4,4-difluoro-1-(4-methylpiperazin-1-yl)but-3-en-2-one
CID 146389433
1-(2-ethenylpenta-2,4-dienyl)-4-methylpiperazine
CID 123499743
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
(3E,5E)-6-[(4-methylpiperazin-1-yl)methyl]octa-3,5,7-trien-2-one
CID 143710844
(E)-5-fluoro-1-(4-methylpiperazin-1-yl)pent-3-en-2-one
CID 162736798
1-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]but-3-en-2-one
CID 162736698
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399
2-[4,7-bis(carboxylatomethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium
CID 59824351
1-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperazine
CID 143176220
1-(3-methylpyrrolidin-1-yl)but-3-en-2-one
CID 167082770
2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)but-3-en-2-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)but-3-en-2-one (CID 162736650) is 1-(4-methylpiperazin-1-yl)but-3-en-2-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)but-3-en-2-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)but-3-en-2-one is C=CC(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)but-3-en-2-one?
The InChIKey is LXSWTEPTJYKFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-9(12)8-11-6-4-10(2)5-7-11/h3H,1,4-8H2,2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)but-3-en-2-one?
1-(4-methylpiperazin-1-yl)but-3-en-2-one has a molecular weight of 168.24 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)but-3-en-2-one is sourced from PubChem (CID 162736650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).