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Molecule
N-(2-Amino-5-Fluorophenyl)-4-[[[1-Oxo-3-(3-Pyridinyl)-2-Propen-1-Yl]Amino]Methyl]Benzamide
CAS: 743420-02-2 · C22H19FN4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 743420-02-2
- Molecular Formula
- C22H19FN4O2
- Molecular Mass
- 390.42 g/mol
Identifiers
CAS Registry Number
743420-02-2
SMILES
Nc1ccc(F)cc1NC(=O)c1ccc(CN=C(O)C=Cc2cccnc2)cc1
InChI Key
WXHHICFWKXDFOW-UHFFFAOYSA-N
InChI
InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29)
Names and Synonyms
- N-(2-Amino-5-Fluorophenyl)-4-[[[1-Oxo-3-(3-Pyridinyl)-2-Propen-1-Yl]Amino]Methyl]Benzamide Synonym
- Benzamide, N-(2-amino-5-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)-2-propen-1-yl]amino]methyl]- Synonym
- Benzamide, N-(2-amino-5-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)-2-propenyl]amino]methyl]- Synonym
- N-(2-Amino-5-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)-2-propen-1-yl]amino]methyl]benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.42 g/mol | CAS Common Chemistry |
| 390.41800000000006 g/mol | RDKit | |
| 390.418 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC=1C=NC=CC1)NCC2=CC=C(C=C2)C(=O)NC3=CC(F)=CC=C3N | CAS Common Chemistry |
| InChI | InChI=1S/C22H19FN4O2/c23-18-8-9-19(24)20(12-18)27-22(29)17-6-3-16(4-7-17)14-26-21(28)10-5-15-2-1-11-25-13-15/h1-13H,14,24H2,(H,26,28)(H,27,29) | CAS Common Chemistry |
| InChI Key | InChIKey=WXHHICFWKXDFOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(2-Amino-5-fluorophenyl)-4-[[[1-oxo-3-(3-pyridinyl)-2-propen-1-yl]amino]methyl]benzamide | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.6 Ų | RDKit |
| 100.07 Ų | chempirical lib | |
| LogP | 4.225100000000002 | RDKit |
| 4.2251 | RDKit | |
| Molar Refractivity | 112.2464 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0455 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 390.149204068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
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MW = 390.42 g/mol. Edit any field — others recompute live.
