45269044 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 17 17 8 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 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 4 4 4 5 5 5 6 6 6 6 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 21 22 22 22 23 24 25 26 26 27 27 28 24 25 9 9 11 34 8 18 36 7 9 10 29 8 12 15 30 31 32 13 14 16 33 19 21 20 22 17 35 17 37 38 24 25 23 39 23 40 41 42 43 44 45 46 47 26 27 28 48 28 49 50 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 6 7 9 10 29 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 8.0622 9.7942 5.4641 4.5981 8.0622 6.3301 7.1962 8.0622 5.4641 6.3301 3.732 7.1962 2.866 3.732 8.9282 8.0622 8.9282 8.9282 2 2.866 2.866 4.5981 2 8.9282 9.7942 9.7942 10.6603 10.6603 6.8671 6.9501 6.3301 5.7101 6.6592 4.5981 9.4651 7.5252 8.0622 9.4651 1.4631 2.866 3.486 2.866 2.246 4.2881 5.135 4.9081 1.4631 9.7942 11.1972 11.1972 2.5 -0.5 -2 -0.5 0.5 -0.5 -1 -0.5 -1 0.5 -1 -2 -0.5 -2 -1 -2.5 -2 1 -1 -2.5 0.5 -2.5 -2 2 0.5 2.5 1 2 -0.19 0.5 1.12 0.5 -2.31 0.12 -0.69 0.81 -3.12 -2.31 -0.69 -3.12 0.5 1.12 0.5 -3.0369 -2.81 -1.9631 -2.31 3.12 0.69 2.31 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 11 11 12 13 14 15 16 18 18 19 20 24 25 26 27 10 8 12 15 13 14 16 19 20 17 17 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000600000000000000000000000000000000003060C0000000000000015000001E02100000000D0A81982032C082C00000880225525000820000210700088801006688082072C19791C42008609400C8C8071C88C08E80000200008200100000040001040020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-<I>N</I>-(2,6-dimethylphenyl)propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-N-(2,6-dimethylphenyl)propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22Cl2N2O/c1-14-8-6-9-15(2)21(14)27-23(28)16(3)17-10-4-5-13-20(17)26-22-18(24)11-7-12-19(22)25/h4-13,16,26H,1-3H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BHTKZBRKFXIRTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.1109187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22Cl2N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C)C2=CC=CC=C2NC3=C(C=CC=C3Cl)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=CC=C1)C)NC(=O)C(C)C2=CC=CC=C2NC3=C(C=CC=C3Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.1109187 28 1 0 1 0 0 0 0 1 -1