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Molecule
Tebufenozide
CAS: 112410-23-8 · C22H28N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112410-23-8
- Molecular Formula
- C22H28N2O2
- Molecular Mass
- 352.48 g/mol
Identifiers
CAS Registry Number
112410-23-8
SMILES
CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChI Key
QYPNKSZPJQQLRK-UHFFFAOYSA-N
InChI
InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
Names and Synonyms
- Tebufenozide Common Name
- Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide Synonym
- RH 5992 Synonym
- Mimic Synonym
- Tebufenozide Synonym
- Confirm Synonym
- Mimic 240LV Synonym
- 3,5-Dimethylbenzoic acid N-tert-butyl-N-(4-ethylbenzoyl)hydrazide Synonym
- 1-tert-Butyl-1-(3,5-dimethylbenzoyl)-2-(4-ethylbenzoyl)hydrazine Synonym
- Mimic 700WP Synonym
- Romdan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.48 g/mol | CAS Common Chemistry |
| 352.47800000000007 g/mol | RDKit | |
| 352.478 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tebufenozide | CAS Common Chemistry |
| Canonical SMILES | O=C(NN(C(=O)C=1C=C(C=C(C1)C)C)C(C)(C)C)C2=CC=C(C=C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25) | CAS Common Chemistry |
| InChI Key | InChIKey=QYPNKSZPJQQLRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191 °C | CAS Common Chemistry |
| Name | Tebufenozide | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.410000000000004 Ų | RDKit |
| 49.41 Ų | RDKit | |
| 49.18 Ų | chempirical lib | |
| LogP | 4.451540000000004 | RDKit |
| 4.4515 | RDKit | |
| 4.3 | chempirical lib | |
| Molar Refractivity | 105.12470000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 352.215078136 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
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 = 352.48 g/mol. Edit any field — others recompute live.
