Back to Search
Molecule
Diphenoxylate
CAS: 915-30-0 · C30H32N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 915-30-0
- Molecular Formula
- C30H32N2O2
- Molecular Mass
- 452.60 g/mol
Identifiers
CAS Registry Number
915-30-0
SMILES
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
InChI Key
HYPPXZBJBPSRLK-UHFFFAOYSA-N
InChI
InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
Names and Synonyms
- Diphenoxylate Synonym
- 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester Synonym
- Isonipecotic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester Synonym
- 1-(3-Cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid ethyl ester Synonym
- Diphenoxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.60 g/mol | CAS Common Chemistry |
| 452.5980000000001 g/mol | RDKit | |
| 452.598 g/mol | RDKit | |
| Canonical SMILES | N#CC(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(C(=O)OCC)(C=4C=CC=CC4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HYPPXZBJBPSRLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diphenoxylate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 53.33 Ų | RDKit |
| LogP | 5.483280000000006 | RDKit |
| 5.4833 | RDKit | |
| 5.61 | chempirical lib | |
| Molar Refractivity | 134.32099999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 452.246378264 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
Convert
Quick conversion
MW = 452.60 g/mol. Edit any field — others recompute live.
