2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid

C23H24N2O5 — CID 154944654

IUPAC2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CCC1(Cc2ccccc2)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-3-13-23(16-17-7-5-4-6-8-17)21(27)24(14-15-25(23)22(28)29)20(26)18-9-11-19(30-2)12-10-18/h3-12H,1,13-16H2,2H3,(H,28,29)
InChIKeyUBMIGDKHOHEFAQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.22
Rot. Bonds6

About 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid

2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid (PubChem CID 154944654) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
PubChem CID154944654
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
SMILESC=CCC1(Cc2ccccc2)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O
InChIInChI=1S/C23H24N2O5/c1-3-13-23(16-17-7-5-4-6-8-17)21(27)24(14-15-25(23)22(28)29)20(26)18-9-11-19(30-2)12-10-18/h3-12H,1,13-16H2,2H3,(H,28,29)
InChIKeyUBMIGDKHOHEFAQ-UHFFFAOYSA-N
XLogP3.22
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-methoxybenzoyl)-3-oxo-2-(3-oxobutyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944658
4-(4-methoxybenzoyl)-2-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944625
4-benzoyl-3-oxo-2-(phenylmethoxymethyl)-2-prop-2-enylpiperazine-1-carboxylic acid
CID 154944558
(3S)-1-(4-methoxybenzoyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495098
6-(2-chloroprop-2-enyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 154944616
[(3S)-4-benzyl-3-methyl-3-prop-2-enylpiperazin-1-yl]-(4-methoxyphenyl)methanone
CID 89317961
prop-2-enyl 1-(4-methoxybenzoyl)-3-methyl-2-oxopiperidine-3-carboxylate
CID 53495095
prop-2-enyl 1-benzoyl-4-(4-methoxybenzoyl)-2-methylpiperazine-2-carboxylate
CID 129147432
1-acetyl-3-(4-methoxybenzoyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexan-2-one
CID 134832544
(3S)-1-benzoyl-3-methyl-3-prop-2-enylpiperidin-2-one
CID 53495094
tert-butyl (6R)-4-(4-methoxybenzoyl)-6-(3-methoxy-3-oxopropyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731197
tert-butyl (6R)-6-(2-cyanoethyl)-4-(4-methoxybenzoyl)-5-oxo-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 175731195

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid (CID 154944654) is 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid is C=CCC1(Cc2ccccc2)C(=O)N(C(=O)c2ccc(OC)cc2)CCN1C(=O)O.
What is the InChIKey of 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
The InChIKey is UBMIGDKHOHEFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-3-13-23(16-17-7-5-4-6-8-17)21(27)24(14-15-25(23)22(28)29)20(26)18-9-11-19(30-2)12-10-18/h3-12H,1,13-16H2,2H3,(H,28,29).
What are the key properties of 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid?
2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-methoxybenzoyl)-3-oxo-2-prop-2-enylpiperazine-1-carboxylic acid is sourced from PubChem (CID 154944654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).