3319690 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 17 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 26 26 26 28 28 29 29 30 30 31 31 33 34 34 34 32 21 26 16 27 31 34 9 12 13 10 16 38 27 28 56 10 11 35 36 37 14 15 39 40 41 42 43 44 17 45 18 46 19 20 47 20 48 21 22 49 23 24 50 25 51 25 52 53 27 54 55 29 30 32 57 33 58 32 33 59 60 61 62 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 9 6 10 11 35 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 2 5.4641 7.1962 5.4641 3.732 9.7942 8.0622 3.732 9.7942 8.9282 10.6603 10.6603 8.9282 11.5263 10.6603 7.1962 12.3923 11.5263 6.3301 12.3923 5.4641 6.3301 4.5981 5.4641 4.5981 4.5981 4.5981 3.732 2.866 4.5981 3.732 2.866 4.5981 4.5981 9.2573 8.5297 9.3267 8.0622 10.9703 11.1972 10.3503 9.2382 8.3913 8.6182 11.5263 10.1233 12.9292 11.5263 12.9292 6.8671 4.0611 5.4641 4.0611 4.386 3.9875 3.1951 2.3291 5.135 5.135 4.2881 5.135 4.9081 -3.25 1.75 1.75 -0.25 -4.25 4.25 3.25 -0.25 3.25 2.75 2.75 4.75 4.75 3.25 1.75 2.75 2.75 1.25 3.25 1.75 2.75 4.25 3.25 4.75 4.25 1.25 0.25 -1.25 -1.75 -1.75 -3.25 -2.75 -2.75 -4.75 3.56 2.275 2.275 3.87 4.2131 5.06 5.2869 5.2869 5.06 4.2131 3.87 1.44 3.06 0.63 1.44 4.56 2.94 5.37 4.56 1.8326 1.1423 0.06 -1.44 -1.44 -3.06 -5.2869 -5.06 -4.2131 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 14 15 17 18 19 19 21 22 23 24 28 28 29 30 31 31 10 14 15 17 18 20 20 21 22 23 24 25 25 29 30 32 33 32 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 644 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000400000000000000000000000000000000003060C0000000000000015000001E02100000000C2EE1982632C683C004008802255250028208002527400888814E6FC80E6637C5B79F973968E6F611D8E987B8C8A08E00400000020808000080000004101000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-chloro-4-methoxy-anilino)-2-oxo-ethoxy]-N-[2-(dimethylamino)-2-phenyl-ethyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-N-[2-(dimethylamino)-2-phenylethyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-<I>N</I>-[2-(dimethylamino)-2-phenylethyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-chloro-4-methoxyanilino)-2-oxoethoxy]-N-[2-(dimethylamino)-2-phenylethyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(3-chloranyl-4-methoxy-phenyl)amino]-2-oxidanylidene-ethoxy]-N-[2-(dimethylamino)-2-phenyl-ethyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-chloro-4-methoxy-anilino)-2-keto-ethoxy]-N-[2-(dimethylamino)-2-phenyl-ethyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28ClN3O4/c1-30(2)22(18-9-5-4-6-10-18)16-28-26(32)20-11-7-8-12-23(20)34-17-25(31)29-19-13-14-24(33-3)21(27)15-19/h4-15,22H,16-17H2,1-3H3,(H,28,32)(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PWSLNADMFIPTSL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.1768341 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28ClN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(CNC(=O)C1=CC=CC=C1OCC(=O)NC2=CC(=C(C=C2)OC)Cl)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)C(CNC(=O)C1=CC=CC=C1OCC(=O)NC2=CC(=C(C=C2)OC)Cl)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.1768341 34 1 0 1 0 0 0 0 1 -1