42852461 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 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 24 25 13 8 14 32 13 15 37 17 24 22 23 7 9 10 13 26 27 11 12 11 28 12 29 30 31 17 33 34 16 35 36 18 19 20 22 38 23 39 21 40 25 41 42 43 25 44 45 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 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 45 2.866 4.5981 3.732 4.5981 2.866 4.5981 4.5981 4.5981 5.4641 3.732 5.4641 3.732 3.732 5.4641 2.866 2.866 5.4641 2 3.732 6.3301 6.3301 2 3.732 4.5981 5.4641 4.8101 5.2087 6.001 3.1951 6.001 3.1951 4.0611 5.6762 6.0747 2.654 2.2554 4.269 1.4631 4.269 6.8671 6.8671 1.4631 4.269 4.0611 5.4641 -1.25 2.75 -2.75 4.75 -6.25 -0.25 -1.25 1.75 0.25 0.25 1.25 1.25 -1.75 3.25 -3.25 -4.25 4.25 -4.75 -4.75 4.75 5.75 -5.75 -5.75 5.75 6.25 -1.8326 -1.1423 -0.06 -0.06 1.56 1.56 3.06 2.6674 3.3577 -2.6674 -3.3577 -3.06 -4.44 -4.44 4.44 6.06 -6.06 -6.06 6.06 6.87 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 8 8 9 10 16 16 17 18 19 20 21 24 17 24 22 23 9 10 11 12 11 12 18 19 20 22 23 21 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 389 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA0000000000000000000000000000000000000003C588000000000000001F000001E00100000000C08C19E043CC092C81000A8033577540082802031022008D8A13864980860F2C09591942008609600C8C8071888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-pyridylmethyl)-2-[4-(2-pyridylmethylamino)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(pyridin-4-ylmethyl)-2-[4-(2-pyridinylmethylamino)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(pyridin-4-ylmethyl)-2-[4-(pyridin-2-ylmethylamino)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(pyridin-4-ylmethyl)-2-[4-(pyridin-2-ylmethylamino)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(pyridin-4-ylmethyl)-2-[4-(pyridin-2-ylmethylamino)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-pyridylmethyl)-2-[4-(2-pyridylmethylamino)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20N4O/c25-20(24-14-17-8-11-21-12-9-17)13-16-4-6-18(7-5-16)23-15-19-3-1-2-10-22-19/h1-12,23H,13-15H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IALGFHFDLWRZIQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 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 C1=CC=NC(=C1)CNC2=CC=C(C=C2)CC(=O)NCC3=CC=NC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=NC(=C1)CNC2=CC=C(C=C2)CC(=O)NCC3=CC=NC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.9 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