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

C17H22N2O2 — CID 107898396

IUPAC1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(C)(c2ccccc2)NC(=O)C1(C)C
InChIInChI=1S/C17H22N2O2/c1-5-6-12-19-15(21)17(4,13-10-8-7-9-11-13)18-14(20)16(19,2)3/h5-11H,12H2,1-4H3,(H,18,20)/b6-5+
InChIKeyYCMZJYIIFPAFNV-AATRIKPKSA-N
MW286.38 g/mol
LogP2.21
Rot. Bonds3

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

1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione (PubChem CID 107898396) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
PubChem CID107898396
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
SMILESC/C=C/CN1C(=O)C(C)(c2ccccc2)NC(=O)C1(C)C
InChIInChI=1S/C17H22N2O2/c1-5-6-12-19-15(21)17(4,13-10-8-7-9-11-13)18-14(20)16(19,2)3/h5-11H,12H2,1-4H3,(H,18,20)/b6-5+
InChIKeyYCMZJYIIFPAFNV-AATRIKPKSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.21
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-butyl-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880416
1-(2,2-difluoroethyl)-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880613
1-(2-methoxyethyl)-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880418
1-[(E)-but-2-enyl]-3,6-dimethyl-3-phenylpiperazine-2,5-dione
CID 107898394
6,6-diethyl-1,3-dimethyl-3-phenylpiperazine-2,5-dione
CID 64881586
1-benzyl-6-cyclopropyl-3,6-dimethyl-3-phenylpiperazine-2,5-dione
CID 64879072
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
3-bromo-5-methyl-5-phenylimidazolidine-2,4-dione
CID 4609446
1-ethyl-3,3,6-trimethyl-6-phenylpiperazine-2,5-dione
CID 64902778
1-[(E)-3-chloroprop-2-enyl]-6-ethyl-3-methyl-3-phenylpiperazine-2,5-dione
CID 107902386
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione (CID 107898396) is 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione is C/C=C/CN1C(=O)C(C)(c2ccccc2)NC(=O)C1(C)C.
What is the InChIKey of 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione?
The InChIKey is YCMZJYIIFPAFNV-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-5-6-12-19-15(21)17(4,13-10-8-7-9-11-13)18-14(20)16(19,2)3/h5-11H,12H2,1-4H3,(H,18,20)/b6-5+.
What are the key properties of 1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione?
1-[(E)-but-2-enyl]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione has a molecular weight of 286.38 g/mol, XLogP of 2.21, 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]-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione is sourced from PubChem (CID 107898396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).