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4-Methyl-3-Oxo-N-Phenyl-2-(Phenylmethylene)Pentanamide
CAS: 125971-57-5 | C19H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125971-57-5
Molecular Formula:
C19H19NO2
Molecular Mass:
293.37 g/mol
Names and Synonyms:
4-Methyl-3-Oxo-N-Phenyl-2-(Phenylmethylene)Pentanamide
Pentanamide, 4-methyl-3-oxo-N-phenyl-2-(phenylmethylene)-
4-Methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide
2-Isobutyryl-N-phenyl-3-phenylacrylamide
Identifiers:
SMILES:
CC(C)C(=O)C(=Cc1ccccc1)C(O)=Nc1ccccc1
InChI:
InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22)
Key Properties
Melting Point
190-193 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.37 g/mol | CAS Common Chemistry |
| 293.366 g/mol | RDKit | |
| 293.14157884800005 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C(=CC=2C=CC=CC2)C(=O)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H19NO2/c1-14(2)18(21)17(13-15-9-5-3-6-10-15)19(22)20-16-11-7-4-8-12-16/h3-14H,1-2H3,(H,20,22) | CAS Common Chemistry |
| InChI Key | InChIKey=SMUFHBOCNIUNPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190-193 °C | CAS Common Chemistry |
| Name | 4-Methyl-3-oxo-N-phenyl-2-(phenylmethylene)pentanamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 4.583300000000003 | RDKit |
| Molar Refractivity | 90.42980000000004 | RDKit |
