(3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one

C15H16N2O2 — CID 98145126

IUPAC(3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one
SMILESC[C@@H]1CN/C(=C/C(=O)/C=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C15H16N2O2/c1-11-10-16-14(15(19)17-11)9-13(18)8-7-12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,17,19)/b8-7+,14-9+/t11-/m1/s1
InChIKeyYRXGDBVKCXKTDH-SFCHGYPNSA-N
MW256.31 g/mol
LogP1.26
Rot. Bonds3

About (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one

(3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one (PubChem CID 98145126) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one.

Molecular Properties

Compound Name(3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one
PubChem CID98145126
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one
SMILESC[C@@H]1CN/C(=C/C(=O)/C=C/c2ccccc2)C(=O)N1
InChIInChI=1S/C15H16N2O2/c1-11-10-16-14(15(19)17-11)9-13(18)8-7-12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,17,19)/b8-7+,14-9+/t11-/m1/s1
InChIKeyYRXGDBVKCXKTDH-SFCHGYPNSA-N
XLogP1.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3Z,6S)-6-methyl-3-phenacylidenepiperazin-2-one
CID 5408993
(4Z)-4-[(E)-2-oxo-4-phenylbut-3-enylidene]azetidin-2-one
CID 11830779
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
(E)-1-(1,3-dithietan-2-ylidene)-4-phenylbut-3-en-2-one
CID 46859110
2-amino-4-(2-oxo-4-phenylbut-3-enylidene)-1H-imidazol-5-one
CID 135498276
(5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one
CID 53247878

Frequently Asked Questions

What is the IUPAC name of (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one?
The IUPAC name of (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one (CID 98145126) is (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one.
What is the SMILES notation for (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one?
The canonical SMILES for (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one is C[C@@H]1CN/C(=C/C(=O)/C=C/c2ccccc2)C(=O)N1.
What is the InChIKey of (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one?
The InChIKey is YRXGDBVKCXKTDH-SFCHGYPNSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-10-16-14(15(19)17-11)9-13(18)8-7-12-5-3-2-4-6-12/h2-9,11,16H,10H2,1H3,(H,17,19)/b8-7+,14-9+/t11-/m1/s1.
What are the key properties of (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one?
(3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one has a molecular weight of 256.31 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6R)-6-methyl-3-[(E)-2-oxo-4-phenylbut-3-enylidene]piperazin-2-one is sourced from PubChem (CID 98145126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).