(3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione

C17H20N2O3 — CID 15914220

IUPAC(3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N(Cc2ccccc2)/C(=C/C(C)C)C1=O
InChIInChI=1S/C17H20N2O3/c1-12(2)9-15-17(22)18(13(3)20)11-16(21)19(15)10-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3/b15-9+
InChIKeyHLCXXAUGEFPOBV-OQLLNIDSSA-N
MW300.36 g/mol
LogP1.94
Rot. Bonds3

About (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione

(3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione (PubChem CID 15914220) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione
PubChem CID15914220
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name(3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N(Cc2ccccc2)/C(=C/C(C)C)C1=O
InChIInChI=1S/C17H20N2O3/c1-12(2)9-15-17(22)18(13(3)20)11-16(21)19(15)10-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3/b15-9+
InChIKeyHLCXXAUGEFPOBV-OQLLNIDSSA-N
XLogP1.94
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-1-(3,3-dimethyl-2-oxobutyl)imidazolidine-2,4-dione
CID 18725118
(6E)-1-benzyl-3-hydroxy-6-(2-methylpropylidene)-3-phenylpiperazine-2,5-dione
CID 10641598
2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetic acid
CID 70097452
1-benzyl-3-hydroxypyrrole-2,5-dione
CID 54733254
propan-2-yl 2-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)acetate
CID 54486617
1-benzyl-3,3,4,4-tetradeuteriopyrrolidine-2,5-dione
CID 171688557
(3R)-1-benzyl-3-(1,3-dioxo-1-phenylbutan-2-yl)pyrrolidine-2,5-dione
CID 139260110
N-benzyl-4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 30100120
1-benzyl-2-oxo-4-[2-(4-propan-2-ylphenyl)sulfanylacetyl]-3H-quinoxaline-6-carboxylic acid
CID 134084744
3-benzyl-1-[(E)-but-2-enyl]imidazolidine-2,4-dione
CID 142249740
1-benzyl-5-methyl-2-oxo-3H-pyrrole-4-carboxylic acid
CID 23008694
ethyl 2-(3-benzyl-2,4-dioxoimidazolidin-1-yl)acetate
CID 70099670

Frequently Asked Questions

What is the IUPAC name of (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione?
The IUPAC name of (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione (CID 15914220) is (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione.
What is the SMILES notation for (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione?
The canonical SMILES for (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione is CC(=O)N1CC(=O)N(Cc2ccccc2)/C(=C/C(C)C)C1=O.
What is the InChIKey of (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione?
The InChIKey is HLCXXAUGEFPOBV-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12(2)9-15-17(22)18(13(3)20)11-16(21)19(15)10-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3/b15-9+.
What are the key properties of (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione?
(3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione has a molecular weight of 300.36 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-4-benzyl-3-(2-methylpropylidene)piperazine-2,5-dione is sourced from PubChem (CID 15914220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).