69707199 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 7 7 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 2 2 2 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 15 16 18 18 19 19 21 21 22 22 23 23 23 24 24 25 17 8 9 33 11 16 17 18 38 20 7 8 26 27 10 11 28 29 10 30 31 32 12 13 20 14 15 17 34 35 16 36 37 19 21 22 23 24 39 25 40 41 42 43 25 44 45 2 1 1 1 2 1 1 1 1 3 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 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 4.5981 5.4641 6.3301 2.866 2.866 6.3301 5.4641 6.3301 4.5981 4.5981 5.4641 4.5981 4.5981 3.732 5.4641 6.3301 3.732 2.866 3.732 3.732 2 3.732 4.5981 2 2.866 6.9407 6.5422 6.5422 6.9407 3.9875 4.386 4.0611 5.4641 3.1215 3.52 5.4641 6.8671 2.3291 1.4631 4.269 4.2881 5.135 4.9081 1.4631 2.866 2.06 -4.44 -0.94 2.06 -1.94 -2.94 -2.44 -3.94 -3.94 -2.94 -1.44 -0.94 0.06 0.56 0.56 0.06 1.56 3.06 3.56 -1.44 3.56 4.56 3.06 4.56 5.06 -3.0477 -2.3574 -4.5226 -3.8323 -3.8323 -4.5226 -2.63 -5.06 0.6677 -0.0226 1.18 0.37 1.75 3.25 4.87 2.5231 2.75 3.5969 4.87 5.68 8 8 8 8 8 8 8 8 8 8 8 8 3 3 11 12 13 15 18 18 19 21 22 24 11 16 12 13 15 16 19 21 22 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C408000000000000001C000001E00100000000C08C19E043EC092C81000B80735775400A2802031022008D8A138649808A072C09591842008609400C8C80F1889C09E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N-(o-tolyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridinyl]-N-(2-methylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]-<I>N</I>-(2-methylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]-N-(2-methylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)pyridin-4-yl]-N-(2-methylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-cyano-2-(1,2,3,6-tetrahydropyridin-4-yl)-4-pyridyl]-N-(o-tolyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N4O/c1-14-4-2-3-5-18(14)24-19(25)12-16-8-11-23-20(17(16)13-21)15-6-9-22-10-7-15/h2-6,8,11,22H,7,9-10,12H2,1H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYLVBBVJJPZVDM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.16371127 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.16371127 25 0 0 0 0 0 0 0 1 -1