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Molecule
Troxipide
CAS: 30751-05-4 · C15H22N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 30751-05-4
- Molecular Formula
- C15H22N2O4
- Molecular Mass
- 294.35 g/mol
Identifiers
CAS Registry Number
30751-05-4
SMILES
COc1cc(C(O)=NC2CCCNC2)cc(OC)c1OC
InChI Key
YSIITVVESCNIPR-UHFFFAOYSA-N
InChI
InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18)
Names and Synonyms
- Troxipide Synonym
- Benzamide, 3,4,5-trimethoxy-N-3-piperidinyl- Synonym
- Benzamide, 3,4,5-trimethoxy-N-3-piperidyl- Synonym
- 3,4,5-Trimethoxy-N-3-piperidinylbenzamide Synonym
- 3-(3,4,5-Trimethoxybenzamido)piperidine Synonym
- KU 54 Synonym
- Troxipide Synonym
- Aplace Synonym
- (N-Piperidin-3-yl)-3,4,5-trimethoxybenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.35 g/mol | CAS Common Chemistry |
| 294.351 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1CNCCC1)C2=CC(OC)=C(OC)C(OC)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H22N2O4/c1-19-12-7-10(8-13(20-2)14(12)21-3)15(18)17-11-5-4-6-16-9-11/h7-8,11,16H,4-6,9H2,1-3H3,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=YSIITVVESCNIPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 179-185 °C | CAS Common Chemistry |
| Name | Troxipide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.31 Ų | RDKit |
| LogP | 1.7690000000000001 | RDKit |
| 1.769 | RDKit | |
| Molar Refractivity | 81.15550000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 294.157957184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 294.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H22N2O4.
