1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one

C9H18N4O — CID 146389480

IUPAC1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(N(C)NC)CC1
InChIInChI=1S/C9H18N4O/c1-4-9(14)12-5-7-13(8-6-12)11(3)10-2/h4,10H,1,5-8H2,2-3H3
InChIKeyNWHFYVVQXASNRC-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.70
Rot. Bonds3

About 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one

1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146389480) has the molecular formula C9H18N4O and a molecular weight of 198.27 g/mol. Its IUPAC name is 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one
PubChem CID146389480
Molecular FormulaC9H18N4O
Molecular Weight198.27 g/mol
Exact Mass198.15
IUPAC Name1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(N(C)NC)CC1
InChIInChI=1S/C9H18N4O/c1-4-9(14)12-5-7-13(8-6-12)11(3)10-2/h4,10H,1,5-8H2,2-3H3
InChIKeyNWHFYVVQXASNRC-UHFFFAOYSA-N
XLogP-0.70
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 13628884
N-[4-(prop-2-enoylamino)piperazin-1-yl]prop-2-enamide
CID 18678965
N-[2-(4-methylpiperazin-1-yl)ethyl]prop-2-enamide
CID 60924926
1-(4-Aminopiperazin-1-yl)prop-2-en-1-one
CID 123301186
N-[2-(4-aminopiperazin-1-yl)ethyl]prop-2-enamide
CID 123958058
ethane;1-[(3R)-3-hydrazinylpiperidin-1-yl]prop-2-en-1-one
CID 144847050
1-[(3R)-3-(2-methylhydrazinyl)piperidin-1-yl]prop-2-en-1-one
CID 147301003
(E)-4-(dimethylamino)-1-[4-(methylamino)piperazin-1-yl]but-2-en-1-one
CID 156062314
1-[(3R)-3-hydrazinylpiperidin-1-yl]prop-2-en-1-one;methane
CID 160509538
1-[2-Methyl-3-(methylamino)triazinan-1-yl]prop-2-en-1-one
CID 167512624
1-[4-(Methylamino)piperazin-1-yl]prop-2-en-1-one
CID 170150231
[2-(2-Aminoethylamino)ethylamino]-trimethylazanium;prop-2-enamide
CID 174382567

Frequently Asked Questions

What is the IUPAC name of 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one (CID 146389480) is 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(N(C)NC)CC1.
What is the InChIKey of 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is NWHFYVVQXASNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O/c1-4-9(14)12-5-7-13(8-6-12)11(3)10-2/h4,10H,1,5-8H2,2-3H3.
What are the key properties of 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one?
1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 198.27 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[methyl(methylamino)amino]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146389480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).