3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-6.1023 3.8582 0.7111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7020 0.5466 0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0535 -0.6711 -0.2041 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2259 1.0655 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 -0.0114 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0573 0.7615 -0.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3377 1.3632 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2971 -0.9592 -0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0433 1.7092 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -0.6137 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0329 -0.3409 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3732 1.0908 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0639 0.7240 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 -1.7336 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4401 0.1806 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 0.5994 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2448 1.7824 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -2.4274 -1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0792 -2.2617 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 1.5751 1.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 2.7583 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -3.7043 -0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -3.5386 1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 2.6546 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3479 -4.2598 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7433 -0.2839 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0575 0.1362 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 2.1006 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3296 1.5154 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0958 -1.9951 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3473 -0.9445 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3043 2.7248 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 1.7150 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6831 -0.7641 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 -1.3445 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 -0.3571 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 2.1283 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 1.0262 1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 -0.8682 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4690 0.2775 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6489 -0.2075 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 1.8689 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 -2.0026 -2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4484 -1.7181 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3034 1.4845 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3391 3.5921 -1.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4147 -4.2656 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 -3.9690 2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6827 -5.2534 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8076 -0.1833 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5503 -1.3242 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9240 -0.4190 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
3 52 1 0 0 0 0
4 27 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 23 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 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
26 51 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
4.2 InChI
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
4.3 InChIKey
ZKLPARSLTMPFCP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
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)
