70219365 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 23 23 24 24 25 25 26 27 27 27 19 27 6 7 10 8 9 11 10 15 40 15 20 8 28 29 9 30 31 32 33 34 35 12 36 13 14 37 38 39 16 41 17 42 18 19 43 19 44 22 45 21 23 22 24 46 25 47 26 48 26 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 10 2 4 12 36 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 13.3263 8.1301 9.8622 6.3981 4.666 8.1301 8.9962 8.9962 9.8622 7.2641 10.7282 7.2641 10.7282 11.5942 5.5321 11.5942 12.4603 5.5321 12.4603 3.8 3.8 4.666 2.9061 2.9061 2 2 14.1923 7.5196 7.9181 9.3947 8.5976 8.5976 9.3947 10.4728 10.0742 6.7272 7.8841 7.2641 6.6441 6.3981 10.1913 11.5942 11.5942 12.9972 6.069 4.666 2.9132 2.9132 1.4643 1.4643 14.5023 14.7292 13.8823 -2.5173 0.4827 -0.5173 0.4827 0.4827 -0.5173 0.9827 -1.0173 0.4827 0.9827 -1.0173 1.9827 -2.0173 -0.5173 0.9827 -2.5173 -1.0173 1.9827 -2.0173 0.9827 1.9827 2.4827 0.448 2.5173 0.9619 2.0035 -2.0173 -0.4097 -1.0999 1.4576 1.4576 -1.4923 -1.4923 0.375 1.0653 1.2927 1.9827 2.6027 1.9827 -0.1373 -2.3273 0.1027 -3.1373 -0.7073 2.2927 3.1027 -0.172 3.1373 0.6498 2.3156 -2.5543 -1.7073 -1.4804 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 10 11 11 13 14 15 16 17 18 20 20 21 21 23 24 25 15 20 12 13 14 16 17 18 19 19 22 21 23 22 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000C0CC19E0633F6F3C81400A003266264008288292122200998A03E6C988C66E2C4B99B9430286CD013C8E827B0C0800E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]quinolin-2-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-2-quinolinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]quinolin-2-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]quinolin-2-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]quinolin-2-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(4-methoxyphenyl)piperazino]ethyl-(2-quinolyl)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N4O/c1-17(23-22-12-7-18-5-3-4-6-21(18)24-22)25-13-15-26(16-14-25)19-8-10-20(27-2)11-9-19/h3-12,17H,13-16H2,1-2H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PDBSDIMJXDULNS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.21066147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(NC1=NC2=CC=CC=C2C=C1)N3CCN(CC3)C4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(NC1=NC2=CC=CC=C2C=C1)N3CCN(CC3)C4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 40.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.21066147 27 1 0 1 0 0 0 0 1 -1