Back to Search
Molecule
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
Identifiers
CAS Registry Number
170105-16-5
SMILES
Cc1nccn1CCC(C(=N)O)(c1ccccc1)c1ccccc1
InChI Key
SQKXYSGRELMAAU-UHFFFAOYSA-N
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)
Names and Synonyms
- Imidafenacin Common Name
- 1H-Imidazole-1-butanamide, 2-methyl-α,α-diphenyl- Synonym
- 2-Methyl-α,α-diphenyl-1H-imidazole-1-butanamide Synonym
- KRP 197 Synonym
- 4-(2-Methyl-1-imidazolyl)-2,2-diphenylbutanamide Synonym
- Imidafenacin Synonym
- ONO 8025 Synonym
- Staybla Synonym
- Uritos Synonym
- 4-(2-Methyl-1H-imidazol-1-yl)-2,2-diphenylbutanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 319.41 g/mol | CAS Common Chemistry |
| 319.4080000000001 g/mol | RDKit | |
| 319.408 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 |
| 2 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 61.900000000000006 Ų | RDKit |
| 61.9 Ų | RDKit | |
| LogP | 4.103190000000002 | RDKit |
| 4.1032 | RDKit | |
| Molar Refractivity | 95.60050000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 319.168462292 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 = 319.41 g/mol. Edit any field — others recompute live.
