(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione

C22H24N2O3 — CID 164699527

IUPAC(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(C/C=C/c3ccccc3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C22H24N2O3/c1-17-22(26)23(15-19-10-12-20(27-2)13-11-19)16-21(25)24(17)14-6-9-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3/b9-6+/t17-/m0/s1
InChIKeyKKOGMCIGXWFBRO-NADMHLTPSA-N
MW364.45 g/mol
LogP2.97
Rot. Bonds6

About (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione

(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione (PubChem CID 164699527) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione
PubChem CID164699527
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione
SMILESCOc1ccc(CN2CC(=O)N(C/C=C/c3ccccc3)[C@@H](C)C2=O)cc1
InChIInChI=1S/C22H24N2O3/c1-17-22(26)23(15-19-10-12-20(27-2)13-11-19)16-21(25)24(17)14-6-9-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3/b9-6+/t17-/m0/s1
InChIKeyKKOGMCIGXWFBRO-NADMHLTPSA-N
XLogP2.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione with MolForge

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Related Compounds

(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165419805
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
CID 165421540
(3S)-4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165419609
(3S)-1-benzyl-4-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165418850
1-[(4-methoxyphenyl)methyl]-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 5298834
(3S)-4-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423623
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 165420575
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
(3R)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 164687936
(3S)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424137
(3R)-1-benzyl-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpiperazine-2,5-dione
CID 166620960
(3R)-1-benzyl-4-[2-(2-ethylphenoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165423642

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione (CID 164699527) is (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione is COc1ccc(CN2CC(=O)N(C/C=C/c3ccccc3)[C@@H](C)C2=O)cc1.
What is the InChIKey of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione?
The InChIKey is KKOGMCIGXWFBRO-NADMHLTPSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-17-22(26)23(15-19-10-12-20(27-2)13-11-19)16-21(25)24(17)14-6-9-18-7-4-3-5-8-18/h3-13,17H,14-16H2,1-2H3/b9-6+/t17-/m0/s1.
What are the key properties of (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione?
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione has a molecular weight of 364.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(E)-3-phenylprop-2-enyl]piperazine-2,5-dione is sourced from PubChem (CID 164699527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).