54352303 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 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 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 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 20 21 21 22 22 23 24 24 25 26 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 12 26 16 21 12 23 8 11 43 20 28 29 28 38 9 12 40 10 41 42 13 14 15 19 17 44 18 45 22 23 17 18 46 47 24 48 21 49 50 51 52 25 53 27 25 54 55 30 56 57 31 32 33 58 59 60 61 62 63 34 64 35 65 37 66 36 67 36 68 69 39 70 39 71 72 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 8 5 9 12 40 3 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 6.3301 11.5263 8.0622 4.5981 6.3301 14.1244 15.8564 7.1962 8.0622 8.9282 6.3301 7.1962 8.9282 9.7942 5.4641 10.6603 9.7942 10.6603 7.1962 13.2583 12.3923 5.4641 4.5981 7.1962 6.3301 6.3301 3.732 14.9904 14.1244 5.4641 2.866 3.732 14.9904 2 2.866 2 15.8564 16.7224 16.7224 6.6592 7.6636 8.4607 5.7932 8.3913 9.7942 9.7942 11.1972 7.7331 13.6569 12.8598 11.9938 12.7908 4.9272 7.7331 6.3301 6.9407 6.5422 13.5044 14.1244 14.7444 5.7741 4.9272 5.1541 2.866 4.269 14.4534 1.4631 2.866 1.4631 15.8564 17.2594 17.2594 1.75 1.75 1.75 -0.25 -0.25 1.25 1.25 0.25 -0.25 0.25 -1.25 1.25 1.25 -0.25 -1.75 1.25 1.75 0.25 -1.75 1.75 1.25 -2.75 -1.25 -2.75 -3.25 2.75 -1.75 1.75 0.25 3.25 -1.25 -2.75 2.75 -1.75 -3.25 -2.75 3.25 1.75 2.75 0.56 -0.7249 -0.7249 0.06 1.56 -0.87 2.37 -0.06 -1.44 2.225 2.225 0.7751 0.7751 -3.06 -3.06 -3.87 2.6423 3.3326 0.25 -0.37 0.25 3.7869 3.56 2.7131 -0.63 -3.06 3.06 -1.44 -3.87 -3.06 3.87 1.44 3.06 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 10 10 11 11 13 14 15 16 16 19 22 24 27 27 28 31 32 33 34 35 37 38 28 38 9 13 14 15 19 17 18 22 17 18 24 25 25 31 32 33 34 35 37 36 36 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F38000000000000000000000000000000000000003C60C100000000000001D400001E00100000000C2CE19A063FFE93C81400A802B6F76C0082882935222009D8A1BE6CD88E26FAC4BDBB8739A8ECD013D8E9E798C8E08E20000000000200004000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridinyl)amino]ethoxy]phenyl]propanoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(2-benzoylanilino)-3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 3-[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-benzoylanilino)-3-[4-[2-[methyl(2-pyridyl)amino]ethoxy]phenyl]propionic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H33N3O4/c1-3-38-32(37)29(34-28-14-8-7-13-27(28)31(36)25-11-5-4-6-12-25)23-24-16-18-26(19-17-24)39-22-21-35(2)30-15-9-10-20-33-30/h4-20,29,34H,3,21-23H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UGPWNKVZWZQTBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 7.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.24710654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H33N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(CC1=CC=C(C=C1)OCCN(C)C2=CC=CC=N2)NC3=CC=CC=C3C(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(CC1=CC=C(C=C1)OCCN(C)C2=CC=CC=N2)NC3=CC=CC=C3C(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.24710654 39 1 0 1 0 0 0 0 1 -1