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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

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Chemical structure C<sub>24</sub>H<sub>28</sub>N<sub>4</sub>O<sub>4</sub>

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Extracted from

Figure 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₂₄H₂₈N₄O₄
Molecular Weight	436.50 g/mol
Exact Mass	436.2111 Da
InChI	InChI=1S/C24H28N4O4/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28/h3-9,16-17H,10-15H2,1-2H3,(H,26,29)
InChIKey	ZEOQUKRCASTCFR-UHFFFAOYSA-N
SMILES	CN1C(=CC=N1)C2=C(C=CC(=C2)NC(=O)C3=CC=CC(=C3)OC)OCCN4CCOCC4
Number of Atoms	60
Number of H-Bond Acceptors	8
Number of H-Bond Donors	1
Atoms in the Largest π-System	22
XLogP	1.2

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