3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 57 0 0 0 0 0 0 0999 V2000
-6.6602 1.6108 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3649 -0.1277 -0.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5035 -0.2807 0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4356 1.8772 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 -1.9719 0.2796 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 -0.3954 -0.8769 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7460 0.4294 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1871 1.1627 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3637 -1.6261 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2520 0.2790 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 -2.5416 0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 -0.7968 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1646 -3.9396 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1813 3.1395 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 2.1254 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1918 1.5939 0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3610 -4.8910 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -0.5658 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 0.7464 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5717 1.8056 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 3.8640 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3183 3.0167 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9790 -6.2751 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8845 1.0081 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 0.1886 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2341 0.5645 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 1.1161 1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5149 -0.2733 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3245 0.4012 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3892 1.8268 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3176 -2.1267 -0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9262 -2.6439 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 -4.3707 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 -3.8490 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7145 2.9274 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4841 3.8059 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3263 1.1684 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1351 2.5473 -1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 2.4183 0.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1636 -4.4878 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7568 -4.9740 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6410 -1.4168 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9439 2.8228 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2162 3.1949 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9250 4.3317 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 4.6698 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3293 2.6140 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 4.0389 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 3.1034 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -6.7191 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 -6.9380 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -6.2315 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 1.9508 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5197 -0.7499 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6574 -1.2271 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6824 -0.6329 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 6 1 0 0 0 0
2 56 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 9 2 0 0 0 0
5 12 1 0 0 0 0
6 26 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 22 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 2 0 0 0 0
16 39 1 0 0 0 0
17 23 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(E)-3-[2-butyl-1-[2-(diethylamino)ethyl]benzimidazol-5-yl]-N-hydroxyprop-2-enamide
4.2 InChI
InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+
4.3 InChIKey
JHDKZFFAIZKUCU-ZRDIBKRKSA-N
4.4 Canonical SMILES
CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)C=CC(=O)NO
4.5 Isomeric SMILES
CCCCC1=NC2=C(N1CCN(CC)CC)C=CC(=C2)/C=C/C(=O)NO
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)
