70649953 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 58 8 8 8 8 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 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 5 -1 8 1 1 1 2 2 3 4 5 6 7 7 7 8 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 24 24 25 25 26 26 26 27 27 27 28 28 29 30 12 16 14 18 23 31 8 8 17 23 45 22 31 57 58 12 13 32 33 14 15 34 35 36 37 26 38 39 40 41 27 42 43 17 21 24 20 22 20 23 28 44 25 46 30 29 47 29 31 48 49 50 51 52 53 30 54 55 56 1 1 1 1 2 2 1 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 1 2 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 5.4641 9.7942 8.9282 6.3301 7.1962 8.9282 7.1962 8.0622 8.0622 3.732 11.5263 4.5981 2.866 10.6603 12.3923 6.3301 7.1962 8.9282 8.0622 8.9282 6.3301 8.0622 8.0622 8.0622 7.1962 2 13.2583 7.1962 8.0622 7.1962 7.1962 4.1306 3.3335 11.9248 11.1278 4.1996 4.9966 2.4675 3.2646 10.2617 11.0588 11.9938 12.7908 9.4651 6.6592 5.7932 8.5991 2.31 1.4631 1.69 13.5683 13.7953 12.9483 6.6592 8.5991 6.6592 8.0622 8.5991 -0.94 3.56 0.06 -4.44 5.06 5.06 0.06 4.56 -4.44 -0.94 3.56 -1.44 -1.44 3.06 3.06 -1.44 -0.94 3.06 1.56 2.06 -2.44 3.56 0.56 -1.44 -2.94 -0.94 3.56 2.06 -2.44 3.06 -3.94 -0.4651 -0.4651 4.035 4.035 -1.915 -1.915 -1.915 -1.915 2.585 2.585 2.585 2.585 1.75 0.37 -2.75 -1.13 -0.4031 -0.63 -1.4769 3.0231 3.87 4.0969 1.75 -2.75 3.37 -5.06 -4.13 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 18 18 19 19 21 22 24 25 28 17 21 24 20 22 20 28 25 30 29 29 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 596 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00140000000C0CA1980232C682D04400890225525300820800252200288801076CCA0E2632C4B59B873928E4D451D8E987BAC9109E08000100000010001000020000002000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butoxy-4-[(3-butoxy-4-nitro-benzoyl)amino]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butoxy-4-[[(3-butoxy-4-nitrophenyl)-oxomethyl]amino]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butoxy-4-[(3-butoxy-4-nitro-phenyl)carbonylamino]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-butoxy-4-[(3-butoxy-4-nitro-benzoyl)amino]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H27N3O6/c1-3-5-11-30-19-13-15(21(23)26)7-9-17(19)24-22(27)16-8-10-18(25(28)29)20(14-16)31-12-6-4-2/h7-10,13-14H,3-6,11-12H2,1-2H3,(H2,23,26)(H,24,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RFVUHTDUYZEGMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.18998559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H27N3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=C(C=CC(=C1)C(=O)N)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCOC1=C(C=CC(=C1)C(=O)N)NC(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.18998559 31 0 0 0 0 0 0 0 1 -1