46496300 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 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 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 4 5 6 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 20 22 22 22 23 24 24 25 25 26 27 10 21 9 10 28 5 21 40 23 26 27 8 10 11 15 18 13 14 19 29 16 17 21 16 30 17 31 20 32 33 34 35 36 37 20 38 39 23 24 25 41 26 42 27 43 44 45 2 2 1 1 1 1 1 1 2 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 5 -1 4 23 22 41 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 6.3301 5.4641 4.5981 3.732 3.732 2.866 5.4641 6.3301 4.5981 5.4641 4.5981 4.5981 5.4641 3.732 6.3301 5.4641 3.732 7.1962 4.5981 5.4641 4.5981 2.866 2.866 3.732 2 3.732 2 4.0611 4.0611 6.001 3.1951 6.8671 6.001 3.1951 6.8862 7.7331 7.5062 4.0611 5.4641 3.1951 2.3291 4.269 1.4631 4.269 1.4631 2.75 -1.75 2.75 -1.75 -2.75 -6.25 4.25 4.75 1.75 3.25 4.75 -0.25 1.25 1.25 5.75 0.25 0.25 4.25 5.75 6.25 -1.25 -4.25 -3.25 -4.75 -4.75 -5.75 -5.75 3.06 4.44 1.56 1.56 6.06 -0.06 -0.06 3.7131 3.94 4.7869 6.06 6.87 -1.44 -2.94 -4.44 -4.44 -6.06 -6.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 9 11 12 12 13 14 15 19 22 22 24 25 26 27 8 11 15 13 14 19 16 17 16 17 20 20 24 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 522 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C608000000000000001D000001E00180000000C08C19A043EC092EA1000A802357754009280203502201AD8213864D80820F2C09591842108609C00C8C9871889809E88000000001000001000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[[(E)-4-pyridylmethyleneamino]carbamoyl]phenyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[oxo-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]methyl]phenyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-<I>N</I>-[4-[[(<I>E</I>)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-methyl-N-[4-[[(E)-4-pyridylmethyleneamino]carbamoyl]phenyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H18N4O2/c1-15-4-2-3-5-19(15)21(27)24-18-8-6-17(7-9-18)20(26)25-23-14-16-10-12-22-13-11-16/h2-14H,1H3,(H,24,27)(H,25,26)/b23-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFAKSPGGEJBMEQ-OEAKJJBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.14297583 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H18N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)NN=CC3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)N/N=C/C3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.14297583 27 0 0 0 1 1 0 0 1 -1