Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation
Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets
Beilstein J. Org. Chem. 2024, 20, 2208–2216.
https://doi.org/10.3762/bjoc.20.188
Chemical Information
Calculated using the Chemistry Development Kit 2.12
| Molecular Formula | C26H28N6O |
| Molecular Weight | 440.54 g/mol |
| Exact Mass | 440.2325 Da |
| InChI |
InChI=1S/C26H28N6O/c1-17(2)32-10-8-31(9-11-32)16-19-14-28-26(33-19)22-12-18(13-25-23(22)15-29-30-25)20-4-3-5-24-21(20)6-7-27-24/h3-7,12-15,17,27H,8-11,16H2,1-2H3,(H,29,30)
|
| InChIKey |
MCIDWGZGWVSZMK-UHFFFAOYSA-N
|
| SMILES |
CC(C)N1CCN(CC1)CC2=CN=C(C3=C4C=NNC4=CC(=C3)C5=CC=CC6=C5C=CN6)O2
|
| Number of Atoms | 61 |
| Number of H-Bond Acceptors | 7 |
| Number of H-Bond Donors | 2 |
| Atoms in the Largest π-System | 23 |
| XLogP | 2.3 |
