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Molecule
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
Identifiers
CAS Registry Number
342417-01-0
SMILES
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(=N)O
InChI Key
UQTDFKWGXOVHFZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(2-Methylphenyl)-6-(4-Methyl-1-Piperazinyl)-3-Pyridinecarboxamide Synonym
- 3-Pyridinecarboxamide, 4-(2-methylphenyl)-6-(4-methyl-1-piperazinyl)- Synonym
- 4-(2-Methylphenyl)-6-(4-methyl-1-piperazinyl)-3-pyridinecarboxamide Synonym
- 6-(4-Methylpiperazin-1-yl)-4-o-tolylnicotinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 310.40 g/mol | CAS Common Chemistry |
| 310.40099999999995 g/mol | RDKit | |
| 310.401 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 |
| 2.6922 | RDKit | |
| Molar Refractivity | 93.57750000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 310.179361324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 310.40 g/mol. Edit any field — others recompute live.
