(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione

C11H16N2O3 — CID 177495079

IUPAC(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/CC(C)C)C1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)4-5-9-11(16)13(8(3)14)6-10(15)12-9/h5,7H,4,6H2,1-3H3,(H,12,15)/b9-5+
InChIKeyAIXLPNKQNPBQLS-WEVVVXLNSA-N
MW224.26 g/mol
LogP0.42
Rot. Bonds2

About (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione

(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione (PubChem CID 177495079) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
PubChem CID177495079
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/CC(C)C)C1=O
InChIInChI=1S/C11H16N2O3/c1-7(2)4-5-9-11(16)13(8(3)14)6-10(15)12-9/h5,7H,4,6H2,1-3H3,(H,12,15)/b9-5+
InChIKeyAIXLPNKQNPBQLS-WEVVVXLNSA-N
XLogP0.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
CID 14194855
1-acetyl-3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazine-2,5-dione
CID 175526373
1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 54072145
(3E)-1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 67627241
(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 22055224
1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175511858
1-acetyl-3-[(2-benzyl-1-fluoro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175511877
1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
CID 175526366
(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 21308867
(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
CID 5392142
(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione
CID 140873576
4-[3-[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]-5-propan-2-ylimidazol-1-yl]propyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 167152837

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione?
The IUPAC name of (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione (CID 177495079) is (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione.
What is the SMILES notation for (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione?
The canonical SMILES for (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C/CC(C)C)C1=O.
What is the InChIKey of (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione?
The InChIKey is AIXLPNKQNPBQLS-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7(2)4-5-9-11(16)13(8(3)14)6-10(15)12-9/h5,7H,4,6H2,1-3H3,(H,12,15)/b9-5+.
What are the key properties of (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione?
(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione has a molecular weight of 224.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione is sourced from PubChem (CID 177495079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).