68249278 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 8 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 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 25 8 5 14 8 13 31 23 25 6 7 26 8 27 28 9 10 11 29 12 30 15 32 15 33 17 18 16 34 35 21 23 19 36 20 37 22 38 22 39 24 40 41 42 25 43 44 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 5 2 6 7 26 3 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 6.3301 5.4641 8.0622 2.866 6.3301 7.1962 6.3301 7.1962 5.4641 7.1962 5.4641 7.1962 8.9282 4.5981 6.3301 3.732 8.9282 9.7942 9.7942 10.6603 2.866 10.6603 3.732 2 2 5.7932 7.4082 7.8067 4.9272 7.7331 8.0622 4.9272 7.7331 4.5981 6.3301 8.3913 9.7942 9.7942 11.1972 2.866 11.1972 4.269 1.4631 1.4631 2.19 0.69 2.19 2.19 0.19 0.69 -0.81 1.69 -1.31 -1.31 -2.31 -2.31 1.69 0.19 -2.81 0.69 0.69 2.19 0.19 1.69 0.19 0.69 1.69 0.69 1.69 -0.12 0.1074 0.7977 -1 -1 2.81 -2.62 -2.62 -0.43 -3.43 0.38 2.81 -0.43 2 -0.43 0.38 2 0.38 2 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 7 7 9 10 11 12 13 13 16 16 17 18 19 20 21 24 23 25 6 9 10 11 12 15 15 17 18 21 23 19 20 22 22 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000C28C19A043CC092C81000A8023577540082802031022008D8213864980820FAC0D191842008609400C8C8071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,3-diphenyl-3-(3-pyridylmethyleneamino)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,3-diphenyl-3-(3-pyridinylmethylideneamino)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>,3-diphenyl-3-(pyridin-3-ylmethylideneamino)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,3-diphenyl-3-(pyridin-3-ylmethylideneamino)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,3-diphenyl-3-(pyridin-3-ylmethylideneamino)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N,3-diphenyl-3-(3-pyridylmethyleneamino)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H19N3O/c25-21(24-19-11-5-2-6-12-19)14-20(18-9-3-1-4-10-18)23-16-17-8-7-13-22-15-17/h1-13,15-16,20H,14H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HYRPRQGFIRUXQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.152812238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H19N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC=C2)N=CC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CC(=O)NC2=CC=CC=C2)N=CC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.152812238 25 1 0 1 0 0 0 0 1 -1