3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-5.4972 2.5115 -1.1596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8161 -0.0367 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6118 2.2189 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8289 -1.5111 -1.5539 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 1.9966 -0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8472 2.4012 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5354 0.3562 0.8366 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8541 1.3891 -1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4728 3.2489 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3887 1.1496 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2306 3.0091 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 2.2261 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0301 2.1703 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3914 2.3266 -0.2710 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6542 1.0866 0.5808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1479 1.6100 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 -0.4896 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 -1.2516 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8614 -0.0472 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 -1.7665 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8517 -0.8814 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1997 -2.6006 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 -1.9887 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2472 1.3151 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -2.2694 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0261 -1.7512 1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5208 -2.1581 -0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 -3.2253 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6340 -2.9877 1.8811 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6385 -3.7247 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 -2.3261 -2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 2.0286 -1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 0.4271 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2507 3.6688 0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 4.0020 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 0.7302 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1657 0.3934 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4953 2.3741 2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1030 3.9744 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 3.1175 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 1.4002 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 3.1190 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8064 1.5185 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3538 3.2101 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8422 0.9318 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5901 1.2155 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2982 2.6027 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 -0.1365 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8852 -0.5501 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9600 -3.5984 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1068 2.0569 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3050 1.3382 1.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6903 1.6134 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4708 -2.3645 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 -1.5952 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7056 -3.2565 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 -1.1921 1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2919 -2.8074 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 -3.8516 -0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1053 -3.3775 2.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -4.6876 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 -1.7946 -3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 -3.2821 -2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9614 -2.4549 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 16 2 0 0 0 0
4 23 1 0 0 0 0
4 31 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 23 1 0 0 0 0
18 26 2 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 27 2 0 0 0 0
21 49 1 0 0 0 0
22 27 1 0 0 0 0
22 50 1 0 0 0 0
23 28 2 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-methoxyphenoxy)propyl]piperazin-1-yl]acetamide
4.2 InChI
InChI=1S/C24H33N3O4/c1-18-7-6-8-19(2)24(18)25-23(29)16-27-13-11-26(12-14-27)15-20(28)17-31-22-10-5-4-9-21(22)30-3/h4-10,20,28H,11-17H2,1-3H3,(H,25,29)
4.3 InChIKey
XKLMZUWKNUAPSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O
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)
