2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

C17H28N3O3+ — CID 7072615

IUPAC2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=O)N1CC[NH+](CC/N=C/C2C(=O)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C17H27N3O3/c1-13(21)20-8-6-19(7-9-20)5-4-18-12-14-15(22)10-17(2,3)11-16(14)23/h12,14H,4-11H2,1-3H3/p+1/b18-12+
InChIKeyJIZRDXGIBALUML-LDADJPATSA-O
MW322.43 g/mol
LogP-0.62
Rot. Bonds4

About 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione

2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 7072615) has the molecular formula C17H28N3O3+ and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID7072615
Molecular FormulaC17H28N3O3+
Molecular Weight322.43 g/mol
Exact Mass322.21
IUPAC Name2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC(=O)N1CC[NH+](CC/N=C/C2C(=O)CC(C)(C)CC2=O)CC1
InChIInChI=1S/C17H27N3O3/c1-13(21)20-8-6-19(7-9-20)5-4-18-12-14-15(22)10-17(2,3)11-16(14)23/h12,14H,4-11H2,1-3H3/p+1/b18-12+
InChIKeyJIZRDXGIBALUML-LDADJPATSA-O
XLogP-0.62
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-ium-1-yl]ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7099307
4-[2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl]-N-phenylpiperazin-4-ium-1-carbothioamide
CID 7304203
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5-(4-fluorophenyl)cyclohexane-1,3-dione
CID 7029267
2-(2-hydroxyethyliminomethyl)-5,5-dimethylcyclohexane-1,3-dione
CID 7072928
5,5-dimethyl-2-[2-(4-propanoylpiperazin-1-yl)ethyliminomethyl]cyclohexane-1,3-dione
CID 7071490
2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]ethyl-diethylazanium
CID 7431560
2-[3-(dimethylamino)propyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7066092
(2R)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioic acid
CID 6973616
(2S)-2-[(4,4-dimethyl-2,6-dioxocyclohexyl)methylideneamino]butanedioate
CID 6973613
5-[N-[2-(4-acetylpiperazin-1-ium-1-yl)ethyl]-C-methylcarbonimidoyl]-2,6-dioxo-3-prop-2-enylpyrimidin-4-olate
CID 1414969
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]ethanone
CID 6935482
(4S)-4-[2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]ethyliminomethyl]-2-(4-nitrophenyl)-5-phenyl-4H-pyrazol-3-one
CID 11946912

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione (CID 7072615) is 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is CC(=O)N1CC[NH+](CC/N=C/C2C(=O)CC(C)(C)CC2=O)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is JIZRDXGIBALUML-LDADJPATSA-O. The full InChI is InChI=1S/C17H27N3O3/c1-13(21)20-8-6-19(7-9-20)5-4-18-12-14-15(22)10-17(2,3)11-16(14)23/h12,14H,4-11H2,1-3H3/p+1/b18-12+.
What are the key properties of 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 322.43 g/mol, XLogP of -0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-ium-1-yl)ethyliminomethyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 7072615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).