59192177 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 8 8 7 7 6 6 6 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 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 17 18 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 8 11 16 7 16 36 19 29 7 13 14 8 9 30 31 32 33 34 35 22 23 15 16 20 17 18 15 19 24 17 37 18 38 39 40 41 21 21 42 43 25 44 26 45 27 46 28 47 28 48 29 49 50 51 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 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 6.3301 11.5263 10.6603 15.0183 8.9282 4.5981 9.7942 5.4641 3.732 12.3923 7.1962 14.1244 8.0622 8.9282 13.2583 11.5263 7.1962 8.0622 14.1244 12.3923 13.2583 2.866 3.732 15.0183 2 2.866 15.9244 2 15.9244 4.1996 4.9966 10.1928 9.3957 5.8626 5.0656 10.6603 8.0622 9.4651 13.2583 6.6592 8.0622 11.8554 13.2583 2.866 4.269 15.0111 1.4631 2.866 16.4601 1.4631 16.4601 -1.4827 1.5173 0.0173 -1.5173 0.0173 -1.4827 0.5173 -0.9827 -0.9827 0.0173 -0.9827 0.0173 0.5173 -0.9827 0.5173 0.5173 0.0173 -1.4827 -0.9827 -0.9827 -1.4827 -1.4827 0.0173 0.552 -0.9827 0.5173 0.0381 0.0173 -1.0035 -1.9576 -1.9576 0.9923 0.9923 -0.5077 -0.5077 -0.6027 1.1373 -1.2927 1.1373 0.3273 -2.1027 -1.2927 -2.1027 -2.1027 0.3273 1.172 -1.2927 1.1373 0.3502 0.3273 -1.3156 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 9 9 10 10 11 11 12 12 12 13 14 19 20 22 23 24 25 26 27 19 29 13 14 22 23 15 20 17 18 15 19 24 17 18 21 21 25 26 27 28 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C60C1000000000000B1F400001E00100000000C0CE19E063CC6F2C81400A8033577540082882035222008D8A13E6CD80C26F2C4B59B863928E4C611C8E98798D9E29E28000200000200005000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-phenylethoxy)phenyl]methyl]-6-quinolinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[4-(2-phenylethoxy)phenyl]methyl]quinoline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-phenethoxybenzyl)quinoline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H22N2O2/c28-25(22-10-13-24-21(17-22)7-4-15-26-24)27-18-20-8-11-23(12-9-20)29-16-14-19-5-2-1-3-6-19/h1-13,15,17H,14,16,18H2,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YVYVNWPUNMIEFK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.168127949 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H22N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCOC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCOC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 382.168127949 29 0 0 0 0 0 0 0 1 -1