1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one

C12H22N2O — CID 90440165

IUPAC1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)(C)C)C(C)C1
InChIInChI=1S/C12H22N2O/c1-6-11(15)13-7-8-14(10(2)9-13)12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyBQHWBCMRSOHAEZ-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.50
Rot. Bonds1

About 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one

1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 90440165) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
PubChem CID90440165
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(C)(C)C)C(C)C1
InChIInChI=1S/C12H22N2O/c1-6-11(15)13-7-8-14(10(2)9-13)12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyBQHWBCMRSOHAEZ-UHFFFAOYSA-N
XLogP1.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butyl-3-methylpiperazin-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

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
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-[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
(Z)-4-(dimethylamino)-2-fluoro-1-(3-methyl-4-propan-2-ylpiperazin-1-yl)but-2-en-1-one
CID 135165366
1-[3-(Fluoromethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165391
1-[3-(2,2-Difluoroethyl)-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 135165412
1-[3-Methyl-4-propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135165439
1-[4-Propan-2-yl-3-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
CID 135175939

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one (CID 90440165) is 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCN(C(C)(C)C)C(C)C1.
What is the InChIKey of 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is BQHWBCMRSOHAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-6-11(15)13-7-8-14(10(2)9-13)12(3,4)5/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one?
1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-3-methylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 90440165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).