46948700 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 17 17 8 8 8 8 7 7 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 25 26 26 27 27 29 29 19 28 13 14 23 29 24 29 9 11 14 13 16 37 10 12 13 11 30 31 32 33 34 35 36 15 17 38 39 18 40 41 19 20 21 22 26 27 42 23 43 25 44 24 25 45 28 46 28 47 48 49 1 1 2 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 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 9 7 10 12 13 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 4.4495 2 7.678 7.5367 12.9544 12.9544 6.312 8.544 6.812 5.946 5.446 7.312 7.678 6.5708 5.8637 9.4101 4.8978 10.2761 4.1907 4.639 11.1421 10.2761 12.0081 12.0081 11.1421 3.2247 3.673 2.9659 13.538 5.409 6.256 5.136 4.909 6.7751 7.622 7.8489 8.544 6.3716 5.6017 9.8086 9.0115 5.0774 11.1421 9.7392 11.1421 2.7863 3.5126 13.9988 13.9988 2.7266 0.2771 0.2734 0.8641 -0.9219 -2.5314 -0.3606 -1.2266 -1.2266 -1.7266 -0.8606 -2.0927 -0.7266 0.6053 1.3124 -0.7266 1.0536 -1.2266 1.7607 0.0877 -0.7266 -2.2266 -1.2266 -2.2266 -2.7266 1.5019 -0.1711 0.536 -1.7266 -2.0366 -2.2636 -0.3237 -1.1706 -2.4027 -2.6296 -1.7827 -1.8466 1.668 1.8743 -0.2517 -0.2517 -0.3507 -0.1066 -2.5366 -3.3466 1.9403 -0.77 -2.1414 -1.3119 3 8 8 8 8 8 8 8 8 8 8 8 8 9 17 17 18 18 19 20 21 22 23 24 26 27 12 19 20 21 22 26 27 23 25 24 25 28 28 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B3800060000000000000000000000580120000000306000000000000048014000001E02100000000C8EC19827320E83C004008802215210008208002025000888818E8E881D663285B73BB4302A64C6118EA807BCD8928E24000100008140004800020001028000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-azetidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)-1-oxoethyl]-2-methyl-2-azetidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)acetyl]-2-methylazetidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2,4-dichlorophenyl)ethanoyl]-2-methyl-azetidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2,4-dichlorophenyl)acetyl]-2-methyl-N-piperonyl-azetidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20Cl2N2O4/c1-21(20(27)24-11-13-2-5-17-18(8-13)29-12-28-17)6-7-25(21)19(26)9-14-3-4-15(22)10-16(14)23/h2-5,8,10H,6-7,9,11-12H2,1H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WNWCIPRFGAZPKD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.0800125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20Cl2N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCN1C(=O)CC2=C(C=C(C=C2)Cl)Cl)C(=O)NCC3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCN1C(=O)CC2=C(C=C(C=C2)Cl)Cl)C(=O)NCC3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.0800125 29 1 0 1 0 0 0 0 1 -1