70232463 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 46 47 48 49 50 51 52 53 54 55 56 57 8 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 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 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 16 17 18 18 19 19 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 12 20 12 22 43 13 20 44 17 51 52 29 31 8 9 32 33 10 34 35 11 36 37 12 38 39 15 40 16 17 16 18 19 20 41 42 21 23 24 21 45 46 27 29 25 47 26 48 28 49 28 50 30 53 54 55 31 56 57 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 9 40 15 41 20 2 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 46 47 48 49 50 51 52 53 54 55 56 57 6.8671 6.001 8.5991 4.269 2.5369 7.7331 6.8671 6.8671 6.001 7.7331 6.001 7.7331 4.269 5.135 5.135 5.135 3.403 6.001 4.269 5.135 3.403 8.5991 6.001 6.8671 6.8671 7.7331 9.4651 7.7331 7.7331 9.4651 8.5991 7.0791 7.4776 6.655 6.2565 5.789 5.3905 7.9451 8.3437 6.538 4.5981 5.672 9.136 3.732 4.269 2.866 5.4641 6.8671 6.8671 8.27 2 2.5369 10.0021 8.27 7.1962 10.0021 8.5991 4 -2.5 4 -2.5 -3.5 6.5 1 2 0.5 2.5 -0.5 3.5 -3.5 -5 -1 -4 -4 -5.5 -5.5 -2 -5 5 -6.5 -5 -7 -5.5 5.5 -6.5 5.5 6.5 7 0.4174 1.1077 2.5826 1.8923 1.0826 0.3923 1.9174 2.6077 -0.81 -0.69 -3.69 3.69 -2.19 -6.12 -5.31 -6.81 -4.38 -7.62 -5.19 -3.81 -2.88 5.19 -6.81 5.19 6.81 7.62 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 13 13 14 14 17 18 18 19 22 22 23 24 25 26 27 30 29 31 16 17 16 19 21 23 24 21 27 29 25 26 28 28 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000000000000000000000000000000000000003C608000000000000001D000001E00100000000C08C19A043CC092C81000A8023577540082802031122008D8213874D80860F2C09191942008609400C8C9871888C00E88000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-(2-amino-5-phenyl-phenyl)-N'-(3-pyridyl)oct-2-enediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-(2-amino-5-phenylphenyl)-N'-(3-pyridinyl)-2-octenediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-<I>N</I>-(2-amino-5-phenylphenyl)-<I>N</I>&apos;-pyridin-3-yloct-2-enediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-(2-amino-5-phenylphenyl)-N'-pyridin-3-yloct-2-enediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-(2-azanyl-5-phenyl-phenyl)-N'-pyridin-3-yl-oct-2-enediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-(2-amino-5-phenyl-phenyl)-N'-(3-pyridyl)oct-2-enediamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N4O2/c26-22-15-14-20(19-9-4-3-5-10-19)17-23(22)29-25(31)13-7-2-1-6-12-24(30)28-21-11-8-16-27-18-21/h3-5,7-11,13-18H,1-2,6,12,26H2,(H,28,30)(H,29,31)/b13-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XQOIPVIWLOFGHX-NTUHNPAUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.20557608 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC(=C(C=C2)N)NC(=O)C=CCCCCC(=O)NC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC(=C(C=C2)N)NC(=O)/C=C/CCCCC(=O)NC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.20557608 31 0 0 0 1 1 0 0 1 -1