(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

C14H18N4O3 — CID 22055224

IUPAC(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/c2nc[nH]c2C(C)(C)C)C1=O
InChIInChI=1S/C14H18N4O3/c1-8(19)18-6-11(20)17-10(13(18)21)5-9-12(14(2,3)4)16-7-15-9/h5,7H,6H2,1-4H3,(H,15,16)(H,17,20)/b10-5+
InChIKeyJMHLCUCEUQCHLL-BJMVGYQFSA-N
MW290.32 g/mol
LogP0.55
Rot. Bonds1

About (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 22055224) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID22055224
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C/c2nc[nH]c2C(C)(C)C)C1=O
InChIInChI=1S/C14H18N4O3/c1-8(19)18-6-11(20)17-10(13(18)21)5-9-12(14(2,3)4)16-7-15-9/h5,7H,6H2,1-4H3,(H,15,16)(H,17,20)/b10-5+
InChIKeyJMHLCUCEUQCHLL-BJMVGYQFSA-N
XLogP0.55
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione with MolForge

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Related Compounds

1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
CID 175526366
(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
CID 14194855
(3Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 71193206
(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione
CID 140873576
1-acetyl-3-[(5-phenyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
CID 175526384
(3E)-1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 67627241
1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 54072145
1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 175511892
(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
CID 177495079
1-acetyl-3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazine-2,5-dione
CID 175526373
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

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 22055224) is (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C/c2nc[nH]c2C(C)(C)C)C1=O.
What is the InChIKey of (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is JMHLCUCEUQCHLL-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8(19)18-6-11(20)17-10(13(18)21)5-9-12(14(2,3)4)16-7-15-9/h5,7H,6H2,1-4H3,(H,15,16)(H,17,20)/b10-5+.
What are the key properties of (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 290.32 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 22055224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).