19630018 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 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 2 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 15 17 17 18 18 19 19 19 20 20 21 22 23 23 23 25 25 26 26 27 27 27 28 29 20 27 16 24 9 16 34 6 14 24 42 28 29 10 11 14 12 13 12 30 13 31 32 33 19 16 17 18 21 35 22 36 37 38 39 21 22 40 41 24 25 26 28 43 29 44 45 46 47 48 49 1 1 2 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 5 -1 6 14 8 19 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 5.4641 6.3301 2 4.5981 3.732 3.732 2.866 4.5981 4.5981 3.732 5.4641 3.732 5.4641 4.5981 5.4641 5.4641 4.5981 6.3301 5.4641 5.4641 4.5981 6.3301 2.866 2.866 3.732 2 6.3301 3.732 2 3.1951 6.001 3.1951 6.001 4.0611 4.0611 6.8671 5.1541 6.001 5.7741 4.0611 6.8671 4.269 4.269 1.4631 6.6401 6.8671 6.0201 4.269 1.4631 6.5 2 -3.5 2 -2.5 -3.5 -7 -1 1 -0.5 -0.5 0.5 0.5 -2 3.5 2.5 4 4 -2.5 5.5 5 5 -5 -4 -5.5 -5.5 7 -6.5 -6.5 -0.81 -0.81 0.81 0.81 2.31 3.69 3.69 -3.0369 -2.81 -1.9631 5.31 5.31 -3.81 -5.19 -5.19 6.4631 7.31 7.5369 -6.81 -6.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 10 11 15 15 17 18 20 20 23 23 25 26 28 29 10 11 12 13 12 13 17 18 21 22 21 22 25 26 28 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 573 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371E07BB0000000000000000000000000000000000000003C608000000000000001D000001E00180000000C0CC19A063EC692EA1400A803357754009288203522201AD8213E6CD80C26F2C4B59B84312864DC11C8E9879CDC82CE28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-[4-[(4-methoxybenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-[4-[[(4-methoxyphenyl)-oxomethyl]amino]phenyl]ethylideneamino]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(<I>E</I>)-1-[4-[(4-methoxybenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-[4-[(4-methoxybenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-[4-[(4-methoxyphenyl)carbonylamino]phenyl]ethylideneamino]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(E)-1-[4-(p-anisoylamino)phenyl]ethylideneamino]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20N4O3/c1-15(25-26-22(28)18-11-13-23-14-12-18)16-3-7-19(8-4-16)24-21(27)17-5-9-20(29-2)10-6-17/h3-14H,1-2H3,(H,24,27)(H,26,28)/b25-15+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEQNWYSPLFAEHL-MFKUBSTISA-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 2021.10.14 388.15354051 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=NNC(=O)C1=CC=NC=C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=N\NC(=O)C1=CC=NC=C1)/C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.15354051 29 0 0 0 1 1 0 0 1 -1