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Molecule
N-(2,5-Diethoxyphenyl)Benzamide
CAS: 92-22-8 · C17H19NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 92-22-8
- Molecular Formula
- C17H19NO3
- Molecular Mass
- 285.34 g/mol
Identifiers
CAS Registry Number
92-22-8
SMILES
CCOc1ccc(OCC)c(N=C(O)c2ccccc2)c1
InChI Key
OEZDYMAFWLGKFC-UHFFFAOYSA-N
InChI
InChI=1S/C17H19NO3/c1-3-20-14-10-11-16(21-4-2)15(12-14)18-17(19)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,18,19)
Names and Synonyms
- N-(2,5-Diethoxyphenyl)Benzamide Synonym
- Benzamide, N-(2,5-diethoxyphenyl)- Synonym
- Benzanilide, 2′,5′-diethoxy- Synonym
- N-(2,5-Diethoxyphenyl)benzamide Synonym
- 2′,5′-Diethoxybenzanilide Synonym
- NSC 163154 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.34 g/mol | CAS Common Chemistry |
| 285.343 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC(OCC)=CC=C1OCC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19NO3/c1-3-20-14-10-11-16(21-4-2)15(12-14)18-17(19)13-8-6-5-7-9-13/h5-12H,3-4H2,1-2H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=OEZDYMAFWLGKFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-89 °C | CAS Common Chemistry |
| Name | N-(2,5-Diethoxyphenyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.05 Ų | RDKit |
| LogP | 4.120300000000003 | RDKit |
| 4.1203 | RDKit | |
| Molar Refractivity | 84.04780000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 285.136493468 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 285.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19NO3.
