7259486 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 8 8 8 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 20 20 20 22 22 23 23 24 25 25 26 27 27 27 10 11 19 21 18 24 27 21 8 9 12 15 18 40 10 28 29 11 30 31 32 33 34 35 13 14 16 36 17 37 16 17 38 39 19 41 42 21 22 23 24 43 25 44 26 26 46 45 47 48 49 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 8.0622 6.3301 6.3301 2.866 7.1962 8.0622 8.0622 8.9282 7.1962 8.9282 7.1962 8.0622 8.9282 7.1962 8.0622 8.9282 7.1962 7.1962 7.1962 5.4641 6.3301 4.5981 5.4641 3.732 4.5981 3.732 2 9.1403 9.5388 6.5856 6.9841 9.5388 9.1403 6.9841 6.5856 9.4651 6.6592 9.4651 6.6592 8.5991 7.4082 7.8067 4.5981 6.001 3.1951 4.5981 1.69 1.4631 2.31 5.5 -2.5 -0.5 -3.5 -4 3.5 -0.5 4 4 5 5 2.5 2 2 0.5 1 1 -1 -2 -4 -3.5 -3.5 -5 -4 -5.5 -5 -4 3.4174 4.1077 4.1077 3.4174 4.8923 5.5826 5.5826 4.8923 2.31 2.31 0.69 0.69 -0.81 -2.5826 -1.8923 -2.88 -5.31 -5.31 -6.12 -3.4631 -4.31 -4.5369 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 15 20 20 22 23 24 25 13 14 16 17 16 17 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 487 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B38000000000000000000000000000000000000003C6080000000000000014000001E00100000000C0CE1980632CE83C00400880225D258028208002522000888014E6CC80E2632C4B59F87312864D411D8E987DAC8308E00008100000000000001020000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-morpholinoanilino)-2-oxo-ethyl] 3-methoxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxybenzoic acid [2-[4-(4-morpholinyl)anilino]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-methoxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(4-morpholin-4-ylanilino)-2-oxoethyl] 3-methoxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(4-morpholin-4-ylphenyl)amino]-2-oxidanylidene-ethyl] 3-methoxybenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methoxybenzoic acid [2-keto-2-(4-morpholinoanilino)ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N2O5/c1-25-18-4-2-3-15(13-18)20(24)27-14-19(23)21-16-5-7-17(8-6-16)22-9-11-26-12-10-22/h2-8,13H,9-12,14H2,1H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MYWYVMVAVPAXRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.15287181 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC(=C1)C(=O)OCC(=O)NC2=CC=C(C=C2)N3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 370.15287181 27 0 0 0 0 0 0 0 1 -1