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Imidafenacin
CAS: 170105-16-5 | C20H21N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
170105-16-5
Molecular Formula:
C20H21N3O
Molecular Mass:
319.41 g/mol
Names and Synonyms:
Imidafenacin
1H-Imidazole-1-butanamide, 2-methyl-α,α-diphenyl-
2-Methyl-α,α-diphenyl-1H-imidazole-1-butanamide
KRP 197
4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide
Imidafenacin
ONO 8025
Staybla
Uritos
4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide
Identifiers:
SMILES:
Cc1nccn1CCC(C(=N)O)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.41 g/mol | CAS Common Chemistry |
| 319.4080000000001 g/mol | RDKit | |
| 319.168462292 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3C=CN=C3C | CAS Common Chemistry |
| InChI | InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) | CAS Common Chemistry |
| InChI Key | InChIKey=SQKXYSGRELMAAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Imidafenacin | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| LogP | 4.103190000000002 | RDKit |
| Molar Refractivity | 95.60050000000004 | RDKit |
