3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
3.3227 1.6287 -0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2947 -0.7267 1.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6501 -1.7911 -1.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9881 2.2189 0.6796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1408 0.2018 -0.1866 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -3.5206 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5802 0.6055 0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5228 1.9375 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 0.5178 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9989 -0.1683 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1286 1.0945 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 0.3918 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -0.6090 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6532 1.3045 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1229 0.1573 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 0.7943 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 -2.9763 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9412 -4.0161 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5081 -0.4079 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7716 1.5939 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1508 1.7952 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4391 1.0016 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5515 2.1831 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4871 -0.1343 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9169 1.8974 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3834 0.7379 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -4.2441 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3369 -3.6383 1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3593 -0.0026 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2123 2.1736 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -0.1683 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0665 0.5246 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 -0.9854 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 -0.7034 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2509 -2.7742 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 -3.3558 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 -4.9701 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8288 -4.1951 -1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1686 -1.1908 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 2.4158 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5246 2.7385 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 3.0838 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8600 -1.0305 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6178 2.5765 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4467 0.5163 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4805 -4.1066 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4073 -5.3182 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -3.8510 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 -3.0227 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2899 -3.2721 1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2069 -4.6740 1.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2735 -1.0720 0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8836 3.1929 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4898 0.1742 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 17 1 0 0 0 0
4 11 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 54 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
12 13 2 0 0 0 0
12 20 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 23 2 0 0 0 0
15 24 2 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 29 2 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
4.2 InChI
InChI=1S/C22H24N4O4/c1-26(2)9-10-28-20-11-15(16-12-23-24-13-16)7-8-17(20)25-22(27)21-14-29-18-5-3-4-6-19(18)30-21/h3-8,11-13,21H,9-10,14H2,1-2H3,(H,23,24)(H,25,27)
4.3 InChIKey
OQWZIAVXCYIZNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3COC4=CC=CC=C4O3
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
