70678319 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 5 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 6 6 8 25 16 18 5 6 7 19 9 10 20 21 22 11 23 24 12 26 13 27 15 16 14 28 14 29 30 17 31 32 18 33 34 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 4 5 6 7 19 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 4.5981 3.732 5.4641 2.866 2.866 3.732 2 4.5981 3.732 2 4.5981 3.732 2 2.866 3.732 5.4641 3.732 4.5981 2.866 2.31 1.4631 1.69 4.8101 5.2087 3.1951 4.269 1.4631 4.269 1.4631 2.866 3.1951 6.001 3.1951 4.5981 -1 0.5 3.5 -1 -2 -0.5 -0.5 1 -2.5 -2.5 2 -3.5 -3.5 -4 2.5 2.5 3.5 4 -0.38 0.0369 -0.19 -1.0369 0.4174 1.1077 0.81 -2.19 -2.19 -3.81 -3.81 -4.62 2.19 2.19 3.81 4.62 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 4 5 5 9 10 11 11 12 13 15 17 16 18 7 9 10 12 13 15 16 14 14 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000D00C19A043E8092C81000A8023177540082802031022008D8A13864980820F2C0D591842008609600C8C8071888C08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-N-(3-pyridylmethyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-N-(3-pyridinylmethyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-<I>N</I>-(pyridin-3-ylmethyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-N-(pyridin-3-ylmethyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-N-(pyridin-3-ylmethyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenyl-N-(3-pyridylmethyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H16N2O/c1-12(14-7-3-2-4-8-14)15(18)17-11-13-6-5-9-16-10-13/h2-10,12H,11H2,1H3,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CEMXPTOUQBROST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=CC=C1)C(=O)NCC2=CN=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C1=CC=CC=C1)C(=O)NCC2=CN=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.126263138 18 1 0 1 0 0 0 0 1 2