1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one

C8H15N2O+ — CID 22903106

IUPAC1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one
SMILESC=CC(=O)[N+]1(C)CCNCC1
InChIInChI=1S/C8H15N2O/c1-3-8(11)10(2)6-4-9-5-7-10/h3,9H,1,4-7H2,2H3/q+1
InChIKeyDPZLTTCOVSCALG-UHFFFAOYSA-N
MW155.22 g/mol
LogP-0.25
Rot. Bonds1

About 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one

1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one (PubChem CID 22903106) has the molecular formula C8H15N2O+ and a molecular weight of 155.22 g/mol. Its IUPAC name is 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one
PubChem CID22903106
Molecular FormulaC8H15N2O+
Molecular Weight155.22 g/mol
Exact Mass155.12
IUPAC Name1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one
SMILESC=CC(=O)[N+]1(C)CCNCC1
InChIInChI=1S/C8H15N2O/c1-3-8(11)10(2)6-4-9-5-7-10/h3,9H,1,4-7H2,2H3/q+1
InChIKeyDPZLTTCOVSCALG-UHFFFAOYSA-N
XLogP-0.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(Dimethylamino)ethyl]acrylamide
CID 70218
2-Propenamide, N,N'-1,2-ethanediylbis-
CID 168964
1,4-Bis(acryloyl)piperazine
CID 193422
N-(2-(Diethylamino)ethyl)-2-propenamide
CID 82750
1-(4-Methylpiperazin-1-yl)prop-2-en-1-one
CID 13742939
N-(2-Aminoethyl)acrylamide hydrochloride
CID 21939126
2-(piperazin-1-yl)-N-(prop-2-en-1-yl)acetamide
CID 8893273
N-[2-(diethylamino)ethyl]acrylamide monohydrochloride
CID 3018509
N-(2-aminoethyl)acrylamide
CID 152664
N-allyl-4-methyl-piperazine-1-carboxyamide
CID 3229441
Ethanaminium, N,N,N-trimethyl-2-[(1-oxo-2-propenyl)amino]-, chloride
CID 9855713
1-(Piperazin-1-yl)prop-2-en-1-one
CID 11963076

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one (CID 22903106) is 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one is C=CC(=O)[N+]1(C)CCNCC1.
What is the InChIKey of 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one?
The InChIKey is DPZLTTCOVSCALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2O/c1-3-8(11)10(2)6-4-9-5-7-10/h3,9H,1,4-7H2,2H3/q+1.
What are the key properties of 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one?
1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one has a molecular weight of 155.22 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperazin-1-ium-1-yl)prop-2-en-1-one is sourced from PubChem (CID 22903106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).