3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
5.1596 0.4329 0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5116 -2.2154 1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8145 -0.1745 -2.5174 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 -2.1038 -0.7162 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4770 1.8515 1.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9755 -2.3911 -0.8143 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8770 2.0918 -0.3018 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4849 -1.5025 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5091 2.3403 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 3.0242 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6275 -0.3940 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9568 1.0609 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6939 0.6057 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 1.9875 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3291 2.0534 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1369 1.3477 1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5529 1.4138 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6366 1.5762 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2677 0.6656 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 -0.3640 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 -1.2735 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2621 -0.2441 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6829 -1.2135 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1198 -1.7901 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3398 -3.6927 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 -2.2081 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3277 0.8459 -3.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0028 -1.7302 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8485 -2.0572 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2981 -1.0881 0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 3.6796 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 3.6664 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2042 0.2312 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7957 -0.8620 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2873 2.2076 2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 2.3271 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0019 1.7557 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 1.0757 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 1.2338 -1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9519 1.4563 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 -0.3718 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8477 -0.8571 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4859 -2.4597 -2.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 -1.5858 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4690 -4.1745 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1291 -3.6116 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6874 -4.3676 -1.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 -2.4243 2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0736 -1.2797 3.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3175 -3.0206 3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5514 1.8463 -3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2648 0.7114 -3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8688 0.7455 -4.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1543 -1.5818 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2669 -0.8188 -0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6561 -2.5400 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 2 0 0 0 0
15 36 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
20 41 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxybenzamide
4.2 InChI
InChI=1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
4.3 InChIKey
FEZBIKUBAYAZIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC
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)
