65698724 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 8 8 8 7 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 19 19 19 20 20 20 21 21 21 13 19 18 21 18 7 8 22 8 17 9 31 32 11 12 9 10 16 18 14 23 15 24 14 15 25 26 17 27 28 20 29 30 33 34 35 36 37 38 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 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 10.6603 2.866 3.732 7.1962 6.3301 5.4641 8.0622 6.3301 5.4641 4.5981 8.0622 8.9282 9.7942 8.9282 9.7942 4.5981 5.4641 3.732 11.5263 12.3923 2 7.1962 7.5252 8.9282 8.9282 10.3312 4.0611 5.4641 11.9248 11.1278 6.001 4.9272 12.0823 12.9292 12.7023 2.31 1.4631 1.69 -1.655 -0.155 1.345 0.345 -1.155 1.345 -0.155 -0.155 0.345 -0.155 -1.155 0.345 -1.155 -1.655 -0.155 -1.155 -1.655 0.345 -1.155 -1.655 0.345 0.965 -1.465 0.965 -2.275 0.155 -1.465 -2.275 -0.6801 -0.6801 1.655 1.655 -2.1919 -1.965 -1.1181 0.8819 0.655 -0.1919 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 8 9 10 11 12 13 13 16 8 17 11 12 9 10 16 14 15 14 15 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 332 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07330000000000000000000000000000000000000003C400000000000000001C000001E00100000000C0CE19A063FFE92C81400A80236F76C0082882935322009D8213E7CD88C667AC4BD9B9639A8EED013C8E9E7B440000A00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-amino-2-(4-ethoxyanilino)pyridine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(4-ethoxyanilino)-4-pyridinecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-amino-2-(4-ethoxyanilino)pyridine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-amino-2-(4-ethoxyanilino)pyridine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 3-azanyl-2-[(4-ethoxyphenyl)amino]pyridine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-amino-2-(p-phenetidino)isonicotinic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H17N3O3/c1-3-21-11-6-4-10(5-7-11)18-14-13(16)12(8-9-17-14)15(19)20-2/h4-9H,3,16H2,1-2H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LYNYLHQATNVNFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.12699141 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H17N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=NC=CC(=C2N)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC2=NC=CC(=C2N)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 287.12699141 21 0 0 0 0 0 0 0 1 -1