3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
5.5001 1.1306 -1.5123 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5022 1.1296 1.5124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7072 0.8220 0.6864 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7092 0.8219 -0.6865 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0008 -2.2737 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2563 -1.4475 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2381 -1.4607 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6406 -1.0806 1.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 -1.0803 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 -1.0799 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 -1.0803 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5502 0.0611 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5521 0.0609 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7975 -0.3197 1.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7993 -0.3195 -1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1458 -0.3190 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1477 -0.3196 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 1.2943 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5859 1.2938 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7226 2.0835 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7247 2.0831 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.9521 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1296 -2.9518 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 -1.3726 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -1.3702 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 -1.3722 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -1.3710 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 -0.0307 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1025 -0.0301 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6757 -0.0630 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 -0.0638 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9345 1.0584 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9366 1.0585 -1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3306 2.9625 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4009 2.4116 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2780 1.4592 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 2.9612 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4020 2.4125 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2811 1.4582 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 19 2 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 15 1 0 0 0 0
9 25 1 0 0 0 0
10 16 2 0 0 0 0
10 26 1 0 0 0 0
11 17 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[4-[(4-acetamidophenyl)methyl]phenyl]acetamide
4.2 InChI
InChI=1S/C17H18N2O2/c1-12(20)18-16-7-3-14(4-8-16)11-15-5-9-17(10-6-15)19-13(2)21/h3-10H,11H2,1-2H3,(H,18,20)(H,19,21)
4.3 InChIKey
OEXMNSOPAKOPEF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)C
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)
