45272452 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 17 17 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 11 11 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 23 24 24 25 25 26 22 23 12 10 12 34 11 19 20 13 21 40 8 12 14 27 13 15 10 11 28 29 30 31 32 33 16 35 36 37 17 38 18 39 18 41 42 43 44 45 46 47 48 22 23 24 25 26 49 26 50 51 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2 1 1 2 2 1 1 1 1 7 8 12 14 27 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 9.7942 11.5263 7.1962 6.3301 2.866 9.7942 8.0622 8.9282 4.5981 5.4641 3.732 7.1962 9.7942 8.0622 8.9282 10.6603 9.7942 10.6603 2 2.866 10.6603 10.6603 11.5263 11.5263 12.3923 12.3923 7.5252 4.9966 4.1996 5.0656 5.8626 3.3335 4.1306 6.3301 8.6822 8.0622 7.4422 8.3913 11.1972 9.2573 9.7942 11.1972 1.69 1.4631 2.31 3.486 2.866 2.246 11.5263 12.9292 12.9292 2.5 -0.5 -2 -0.5 -0.5 0.5 -0.5 -1 -0.5 -1 -1 -1 -0.5 0.5 -2 -1 -2.5 -2 -1 0.5 1 2 0.5 2.5 1 2 -0.19 -0.0251 -0.0251 -1.475 -1.475 -1.475 -1.475 0.12 0.5 1.12 0.5 -2.31 -0.69 0.81 -3.12 -2.31 -0.4631 -1.31 -1.5369 0.5 1.12 0.5 3.12 0.69 2.31 3 8 8 8 8 8 8 8 8 8 8 8 8 7 8 8 13 15 16 17 21 21 22 23 24 25 14 13 15 16 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 425 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000060000000000000000000000000000000000306000000000000000014000001E02100000000D0AC1982432C083C00000880225525000820000210700088881086688082072C1D791C42008609600C8C8071C88C08E80000000008200100000000001040020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]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>-[3-(dimethylamino)propyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-[3-(dimethylamino)propyl]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-[3-(dimethylamino)propyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(2,6-dichloroanilino)phenyl]-N-[3-(dimethylamino)propyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H25Cl2N3O/c1-14(20(26)23-12-7-13-25(2)3)15-8-4-5-11-18(15)24-19-16(21)9-6-10-17(19)22/h4-6,8-11,14,24H,7,12-13H2,1-3H3,(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UWYFNSWZGGGISG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.1374678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25Cl2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCCN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 44.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.1374678 26 1 0 1 0 0 0 0 1 -1