1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione

C16H20N2O2 — CID 107898394

IUPAC1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(C)(c2ccccc2)NC(=O)C1C
InChIInChI=1S/C16H20N2O2/c1-4-5-11-18-12(2)14(19)17-16(3,15(18)20)13-9-7-6-8-10-13/h4-10,12H,11H2,1-3H3,(H,17,19)/b5-4+
InChIKeyBFPWMYPTVVCIHG-SNAWJCMRSA-N
MW272.35 g/mol
LogP1.82
Rot. Bonds3

About 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione

1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione (PubChem CID 107898394) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione
PubChem CID107898394
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(C)(c2ccccc2)NC(=O)C1C
InChIInChI=1S/C16H20N2O2/c1-4-5-11-18-12(2)14(19)17-16(3,15(18)20)13-9-7-6-8-10-13/h4-10,12H,11H2,1-3H3,(H,17,19)/b5-4+
InChIKeyBFPWMYPTVVCIHG-SNAWJCMRSA-N
XLogP1.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3,6-dimethyl-3-phenylpiperazine-2,5-dione
CID 64879640
1-[(E)-3-chloroprop-2-enyl]-6-ethyl-3-methyl-3-phenylpiperazine-2,5-dione
CID 107902386
1-[(E)-but-2-enyl]-3-ethyl-3,6-dimethylpiperazine-2,5-dione
CID 107898302
1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 107898396
3-ethyl-5-methyl-5-phenylpyrrolidine-2,4-dione
CID 19438036
3-methyl-3-phenyl-1,6-di(propan-2-yl)piperazine-2,5-dione
CID 64878876
3-bromo-5-methyl-5-phenylimidazolidine-2,4-dione
CID 4609446
2-[(E)-but-2-enyl]-3-hydroxy-3H-isoindol-1-one
CID 121010627
1-[(E)-but-2-enyl]-6-ethyl-6-methyl-3-phenylpiperazine-2,5-dione
CID 107898345
6-[(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)amino]-6-oxohexanoic acid
CID 167859701
1-[(E)-but-2-enyl]-3-ethyl-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 107898305
(5S)-5-methyl-5-phenylpyrrolidine-2,4-dione
CID 91421764

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione (CID 107898394) is 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione is C/C=C/CN1C(=O)C(C)(c2ccccc2)NC(=O)C1C.
What is the InChIKey of 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione?
The InChIKey is BFPWMYPTVVCIHG-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-5-11-18-12(2)14(19)17-16(3,15(18)20)13-9-7-6-8-10-13/h4-10,12H,11H2,1-3H3,(H,17,19)/b5-4+.
What are the key properties of 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione?
1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione has a molecular weight of 272.35 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione is sourced from PubChem (CID 107898394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).