5904397 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 8 8 8 8 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 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 12 15 21 14 15 16 19 38 26 51 52 8 9 10 11 12 15 27 14 28 29 30 31 32 33 34 35 13 14 16 17 18 36 37 20 39 40 22 23 41 42 43 44 45 46 24 47 25 48 26 49 26 50 2 1 1 2 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 7 12 15 27 3 1 13 12 14 16 17 5 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 3.732 2.866 7.1962 3.732 6.3301 6.3301 5.4641 4.5981 6.3301 5.9641 4.9641 4.5981 5.4641 6.3301 3.732 5.4641 4.5981 4.5981 6.3301 3.732 2 7.1962 5.4641 7.1962 5.4641 6.3301 4.5981 6.5422 6.9407 5.4272 6.2741 6.501 4.4272 4.6541 5.501 3.9875 4.386 6.8671 5.2087 4.8101 4.042 3.1951 3.422 1.69 1.4631 2.31 7.7331 4.9272 7.7331 4.9272 6.8671 5.7932 -1.405 -2.905 -1.405 -4.405 0.095 4.095 -3.405 -2.905 -2.905 -4.271 -4.271 -1.905 -1.405 -1.905 -3.405 -0.405 0.095 1.095 1.095 1.595 -3.405 1.595 1.595 2.595 2.595 3.095 -3.525 -3.4876 -2.7973 -4.581 -4.808 -3.961 -3.961 -4.808 -4.581 0.2027 -0.4876 -0.215 0.9873 1.6776 2.1319 1.905 1.0581 -2.8681 -3.715 -3.9419 1.285 1.285 2.905 2.905 4.405 4.405 3 8 8 8 8 8 8 8 19 19 22 23 24 25 15 22 23 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306000000000000000010000001E00100000000F0C81900232C882C004008802A4D248008200002102000888010064C8082036C8919184200864B000C8C94798CEE0AF80008000000000000001000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxo-cyclohexanecarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxo-1-cyclohexanecarboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>E</I>)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5E)-5-[1-(4-aminoanilino)butylidene]-2,2-dimethyl-4,6-dioxocyclohexane-1-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5E)-5-[1-[(4-aminophenyl)amino]butylidene]-2,2-dimethyl-4,6-bis(oxidanylidene)cyclohexane-1-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[1-(4-aminoanilino)butylidene]-4,6-diketo-2,2-dimethyl-cyclohexanecarboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H26N2O4/c1-5-6-14(22-13-9-7-12(21)8-10-13)16-15(23)11-20(2,3)17(18(16)24)19(25)26-4/h7-10,17,22H,5-6,11,21H2,1-4H3/b16-14+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ROSACZVAPBIXQQ-JQIJEIRASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.18925731 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H26N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(=C1C(=O)CC(C(C1=O)C(=O)OC)(C)C)NC2=CC=C(C=C2)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC/C(=C\1/C(=O)CC(C(C1=O)C(=O)OC)(C)C)/NC2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.18925731 26 1 0 1 1 1 0 0 1 -1