prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate

C23H22N2O5 — CID 89317952

IUPACprop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate
SMILESC=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-3-16-30-22(29)23(2)21(28)24(19(26)17-10-6-4-7-11-17)14-15-25(23)20(27)18-12-8-5-9-13-18/h3-13H,1,14-16H2,2H3
InChIKeyLWYBNPUEGOLTAI-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.30
Rot. Bonds5

About prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate

prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate (PubChem CID 89317952) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate
PubChem CID89317952
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameprop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate
SMILESC=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-3-16-30-22(29)23(2)21(28)24(19(26)17-10-6-4-7-11-17)14-15-25(23)20(27)18-12-8-5-9-13-18/h3-13H,1,14-16H2,2H3
InChIKeyLWYBNPUEGOLTAI-UHFFFAOYSA-N
XLogP2.30
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate?
The IUPAC name of prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate (CID 89317952) is prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate.
What is the SMILES notation for prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate?
The canonical SMILES for prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate is C=CCOC(=O)C1(C)C(=O)N(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1.
What is the InChIKey of prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate?
The InChIKey is LWYBNPUEGOLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-3-16-30-22(29)23(2)21(28)24(19(26)17-10-6-4-7-11-17)14-15-25(23)20(27)18-12-8-5-9-13-18/h3-13H,1,14-16H2,2H3.
What are the key properties of prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate?
prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,4-dibenzoyl-2-methyl-3-oxopiperazine-2-carboxylate is sourced from PubChem (CID 89317952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).