3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione

C24H26N2O4 — CID 168859066

IUPAC3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione
SMILESC=CCOc1ccc(CC2NC(=O)C(Cc3ccc(OCC=C)cc3)NC2=O)cc1
InChIInChI=1S/C24H26N2O4/c1-3-13-29-19-9-5-17(6-10-19)15-21-23(27)26-22(24(28)25-21)16-18-7-11-20(12-8-18)30-14-4-2/h3-12,21-22H,1-2,13-16H2,(H,25,28)(H,26,27)
InChIKeyLLBHLGNMEDQVOF-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.58
Rot. Bonds10

About 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione

3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione (PubChem CID 168859066) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione
PubChem CID168859066
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione
SMILESC=CCOc1ccc(CC2NC(=O)C(Cc3ccc(OCC=C)cc3)NC2=O)cc1
InChIInChI=1S/C24H26N2O4/c1-3-13-29-19-9-5-17(6-10-19)15-21-23(27)26-22(24(28)25-21)16-18-7-11-20(12-8-18)30-14-4-2/h3-12,21-22H,1-2,13-16H2,(H,25,28)(H,26,27)
InChIKeyLLBHLGNMEDQVOF-UHFFFAOYSA-N
XLogP2.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Safinamide
CID 131682
Priralfinamide
CID 5745207
(2S,5R)-5-(4-((2-Fluorophenyl)methoxy)phenyl)-2-pyrrolidinecarboxamide
CID 16046068
Tiropramide
CID 42262
KH064
CID 446400
N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide
CID 128564
Onx-0914
CID 46218908
N-(Benzyloxycarbonyl)-L-phenylalanyl-L-tyrosinal
CID 10456222
RA Vii
CID 3034401
PD-173212
CID 9916734
2-({[4-(Benzyloxy)phenyl]methyl}amino)acetamide
CID 10588118
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione
CID 11267350

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione (CID 168859066) is 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione is C=CCOc1ccc(CC2NC(=O)C(Cc3ccc(OCC=C)cc3)NC2=O)cc1.
What is the InChIKey of 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione?
The InChIKey is LLBHLGNMEDQVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-3-13-29-19-9-5-17(6-10-19)15-21-23(27)26-22(24(28)25-21)16-18-7-11-20(12-8-18)30-14-4-2/h3-12,21-22H,1-2,13-16H2,(H,25,28)(H,26,27).
What are the key properties of 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione?
3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione has a molecular weight of 406.48 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(4-prop-2-enoxyphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 168859066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).