Back to Search
4-(2-Methylphenyl)-6-(4-Methyl-1-Piperazinyl)-3-Pyridinecarboxamide
CAS: 342417-01-0 | C18H22N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
342417-01-0
Molecular Formula:
C18H22N4O
Molecular Mass:
310.40 g/mol
Names and Synonyms:
4-(2-Methylphenyl)-6-(4-Methyl-1-Piperazinyl)-3-Pyridinecarboxamide
3-Pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)-
4-(2-Methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide
6-(4-Methylpiperazin-1-yl)-4-o-tolylnicotinamide
Identifiers:
SMILES:
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(=N)O
InChI:
InChI=1S/C18H22N4O/c1-13-5-3-4-6-14(13)15-11-17(20-12-16(15)18(19)23)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H2,19,23)
Key Properties
Melting Point
163.6-164.5 °C
CAS Common Chemistry
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 | 310.40 g/mol | CAS Common Chemistry |
| 310.40099999999995 g/mol | RDKit | |
| 310.179361324 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CN=C(C=C1C=2C=CC=CC2C)N3CCN(C)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N4O/c1-13-5-3-4-6-14(13)15-11-17(20-12-16(15)18(19)23)22-9-7-21(2)8-10-22/h3-6,11-12H,7-10H2,1-2H3,(H2,19,23) | CAS Common Chemistry |
| InChI Key | InChIKey=UQTDFKWGXOVHFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163.6-164.5 °C | CAS Common Chemistry |
| Name | 4-(2-Methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.45 Ų | RDKit |
| LogP | 2.692189999999999 | RDKit |
| Molar Refractivity | 93.57750000000006 | RDKit |
