4142428 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 8 8 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 14 15 15 15 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 10 16 9 10 30 7 16 32 13 24 8 10 11 8 12 26 13 27 28 14 29 14 31 17 33 16 18 19 20 34 21 35 22 36 25 37 23 38 23 39 40 25 41 42 2 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 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 2.866 7.1962 3.732 5.4641 3.732 4.5981 5.4641 4.5981 2.866 3.732 5.4641 6.3301 2.866 6.3301 6.3301 6.3301 2 7.1962 5.4641 2 7.1962 5.4641 6.3301 3.732 2.866 4.0611 2.654 2.2554 5.4641 4.269 6.8671 4.9272 6.8671 1.4631 7.7331 4.9272 1.4631 7.7331 4.9272 6.3301 4.269 2.866 -0.5 2 -2 2 -4 -0.5 1 0.5 -2.5 -1 -1 0.5 -3.5 -0.5 3.5 2.5 -4 4 4 -5 5 5 5.5 -5 -5.5 0.81 -1.9174 -2.6077 -1.62 -2.31 0.81 2.31 -0.81 -3.69 3.69 3.69 -5.31 5.31 5.31 6.12 -5.31 -6.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 11 12 13 15 15 17 18 19 20 21 22 24 13 24 8 11 8 12 14 14 17 18 19 20 21 22 25 23 23 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 448 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19E043CC092C81000A8033577540082802035022008D8A13864D80860F2C09591942108609600C8C9871C88008E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzamido-N-(2-pyridylmethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzamido-N-(2-pyridinylmethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzamido-<I>N</I>-(pyridin-2-ylmethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzamido-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzamido-N-(pyridin-2-ylmethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-benzamido-N-(2-pyridylmethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H17N3O2/c24-19(22-14-18-10-4-5-12-21-18)16-9-6-11-17(13-16)23-20(25)15-7-2-1-3-8-15/h1-13H,14H2,(H,22,24)(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XUCXODCMVRUGQR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.132076794 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H17N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.132076794 25 0 0 0 0 0 0 0 1 -1