1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one

C9H16N2O — CID 63609384

IUPAC1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C9H16N2O/c1-4-9(12)11-6-5-10(3)8(2)7-11/h4,8H,1,5-7H2,2-3H3
InChIKeyOQVBPBQAVPBVBZ-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.33
Rot. Bonds1

About 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one

1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 63609384) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID63609384
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C9H16N2O/c1-4-9(12)11-6-5-10(3)8(2)7-11/h4,8H,1,5-7H2,2-3H3
InChIKeyOQVBPBQAVPBVBZ-UHFFFAOYSA-N
XLogP0.33
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Bis(acryloyl)piperazine
CID 193422
rel-(+)-(2E,4E)-1-((2R,5S)-2,4,5-Trimethyl-1-piperazinyl)-2,4-hexadien-1-one
CID 15939563
1-(4-Methylpiperazin-1-yl)prop-2-en-1-one
CID 13742939
1-[4-(Dimethylamino)piperidin-1-yl]prop-2-en-1-one
CID 43616749
Piperazine, 1-acetyl-4-(2-propenyl)-
CID 17147468
Piperazine, 1-(1-oxo-2-propenyl)-4-propyl-(9CI)
CID 18793249
1-(4-Acetylpiperazin-1-yl)prop-2-en-1-one
CID 23034646
1-(2,5-Dimethylpiperazin-1-yl)prop-2-en-1-one
CID 64979937
1-[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]prop-2-en-1-one
CID 139018768
1-[3-(Dimethylamino)piperidin-1-yl]-2-fluoroprop-2-en-1-one
CID 123325579
1-[3-(Difluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165331
1-(3-Fluoro-4-propan-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 135165347

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one (CID 63609384) is 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(C)C(C)C1.
What is the InChIKey of 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is OQVBPBQAVPBVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-4-9(12)11-6-5-10(3)8(2)7-11/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one?
1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 168.24 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 63609384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).