3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-2.6788 -1.5446 -1.4538 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3220 -2.0987 1.0190 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.8529 -0.7285 -0.2931 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 1.1082 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5742 -0.5818 -0.5857 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9255 0.1520 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.6014 1.4058 0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2222 -0.7723 0.3583 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1402 -1.5719 -0.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4966 -0.8731 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 -2.8985 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9976 -2.7286 1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5769 -0.1073 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -2.0044 2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1488 1.4403 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5639 0.3697 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2138 -0.7779 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9497 2.5514 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8513 0.3919 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2279 2.5569 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6727 1.4973 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 0.4135 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8568 1.3871 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1445 -0.3031 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 1.6440 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5152 -0.0461 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0568 0.9275 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4610 1.1914 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6310 -0.1072 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2077 -1.7815 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 0.1302 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1275 -1.4336 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8609 -3.5960 -0.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6963 -3.3591 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3642 -2.1466 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1144 -3.7255 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 -0.1155 0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -1.6517 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9974 -2.9927 2.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -1.3335 3.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 1.6655 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6022 3.3724 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2062 -0.4264 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3864 0.7142 0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8872 3.4023 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6715 1.5303 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2216 1.9523 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8003 -1.0709 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6348 2.4060 1.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1500 -0.6124 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
3 37 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 41 1 0 0 0 0
5 13 2 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
6 44 1 0 0 0 0
7 28 3 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea
4.2 InChI
InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
4.3 InChIKey
SFNSLLSYNZWZQG-VQIMIIECSA-N
4.4 Canonical SMILES
CN1CCC(CC1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N
4.5 Isomeric SMILES
CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N
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)
