3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
70 72 0 0 0 0 0 0 0999 V2000
-0.5894 -1.1783 1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4965 -1.9236 -0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 -0.8878 -0.6331 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 3.8344 0.9075 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -1.7555 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1808 -2.0583 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1874 -2.4130 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7872 -3.4580 -1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4330 -3.6868 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6512 -2.4549 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8096 -0.2642 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2041 0.2252 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3008 0.6076 -0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 1.5864 1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1868 1.9688 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5815 2.4582 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -1.3076 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7727 -0.2311 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 1.0305 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7156 -0.8449 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0405 1.7139 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 -2.1960 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 4.7486 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 4.3508 2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2321 1.6784 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9168 -0.1971 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 1.0646 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5298 3.0354 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5934 1.9606 -3.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4928 -3.2401 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4290 -2.1661 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 -1.3552 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2944 -1.9932 -2.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0749 -2.6375 1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 -1.7559 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0083 -4.2087 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5139 -3.5469 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 -4.5489 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5033 -3.8993 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6637 -3.5290 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -2.3508 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3909 -2.0755 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5897 -0.4329 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9715 0.2595 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 1.9173 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7812 2.6050 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2240 -0.7893 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 1.1119 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5177 -2.6205 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5429 4.7354 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8991 4.5120 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9473 5.7837 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2670 3.9002 3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9260 4.1763 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 5.4334 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 2.6611 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6672 -0.6533 1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 1.5690 0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3282 3.7779 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7551 3.4712 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 2.8680 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4360 2.6602 -3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9355 1.0230 -3.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 2.3812 -3.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5070 -3.0097 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2343 -4.2351 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 -3.2925 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1224 -3.1415 3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7212 -1.4167 2.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -1.9330 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 16 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
13 15 2 0 0 0 0
13 44 1 0 0 0 0
14 16 2 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 22 1 0 0 0 0
20 26 2 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 48 1 0 0 0 0
22 30 1 0 0 0 0
22 31 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 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[[1-[4-(dimethylamino)phenyl]cyclopentyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]urea
4.2 InChI
InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)
4.3 InChIKey
PKKNCEXEVUFFFI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)NCC2(CCCC2)C3=CC=C(C=C3)N(C)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)
