59673783 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 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 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 13 7 13 30 20 23 5 6 25 26 7 8 10 27 28 9 12 29 14 31 32 33 34 13 16 17 14 35 36 18 19 20 18 37 19 38 39 40 21 22 41 24 42 24 43 44 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 39 40 41 42 43 44 2 3.732 3.732 5.4641 4.5981 6.3301 3.732 4.5981 2.866 7.1962 2.866 3.732 2.866 2.866 2.866 2 3.732 2 3.732 2.866 2 2 3.732 2.866 5.0656 5.8626 6.7287 5.9316 5.135 4.269 2.3291 6.8862 7.7331 7.5062 3.732 2.3291 1.4631 4.269 1.4631 4.269 1.4631 1.4631 4.269 2.866 1.75 1.75 -3.25 2.75 3.25 3.25 2.75 4.25 3.25 2.75 0.25 4.75 1.25 4.25 -1.75 -0.25 -0.25 -1.25 -1.25 -2.75 -3.25 -4.25 -4.25 -4.75 2.275 2.275 3.725 3.725 4.56 1.44 2.94 2.2131 2.44 3.2869 5.37 4.56 0.06 0.06 -1.56 -1.56 -2.94 -4.56 -4.56 -5.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 7 8 9 11 11 12 15 15 16 17 20 21 22 23 20 23 7 8 9 12 14 16 17 14 18 19 18 19 21 22 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043EC092C81000A8033577540082802035022008D8213864D80820F2C09591842108609400C8C9871888C08E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-propylphenyl)-4-(2-pyridyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-propylphenyl)-4-(2-pyridinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-propylphenyl)-4-pyridin-2-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-propylphenyl)-4-pyridin-2-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-propylphenyl)-4-pyridin-2-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-propylphenyl)-4-(2-pyridyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O/c1-2-7-16-8-3-4-10-20(16)23-21(24)18-13-11-17(12-14-18)19-9-5-6-15-22-19/h3-6,8-15H,2,7H2,1H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NWNHFDHHQGKDGG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.157563266 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC=CC=C1NC(=O)C2=CC=C(C=C2)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.157563266 24 0 0 0 0 0 0 0 1 -1