24792504 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 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 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 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 24 25 25 25 27 27 28 28 29 29 30 30 31 31 33 32 16 26 33 61 34 62 33 34 14 15 16 20 26 53 23 25 56 12 13 35 36 14 37 38 15 39 40 41 42 43 44 17 18 19 21 45 22 46 21 22 47 48 24 49 50 27 51 52 26 54 55 28 29 30 57 31 58 32 59 32 60 34 1 2 2 1 1 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 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 7.0749 8.807 7.9409 3.135 0.5369 2.269 1.403 10.539 9.673 7.9409 12.2711 12.2711 11.405 11.405 10.539 9.673 9.673 10.539 8.807 9.673 10.539 8.807 7.9409 7.0749 8.807 8.807 7.0749 7.9409 6.2089 7.9409 6.2089 7.0749 2.269 1.403 12.8816 12.4831 12.4831 12.8816 11.8036 11.0065 11.0065 11.8036 10.327 9.9284 11.0759 8.27 11.0759 8.27 8.153 8.5515 6.8629 6.4643 10.2099 9.019 9.4175 7.404 8.4779 5.672 8.4779 5.672 3.672 0 0 12 7.5 6.7375 7.2375 8.2375 5.7375 12 7.5 5.5 13 12 13.5 11.5 13 11.5 10.5 10 10 8.5 9 9 4.5 4 6 7 3 2.5 2.5 1.5 1.5 1 7.2375 6.7375 12.8923 13.5826 11.4174 12.1077 13.9749 13.9749 11.0251 11.0251 13.5826 12.8923 10.31 10.31 8.69 8.69 3.9174 4.6077 4.5826 3.8923 7.19 5.4174 6.1077 5.81 2.81 2.81 1.19 1.19 7.0475 6.9275 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 19 20 20 27 27 28 29 30 31 18 19 21 22 21 22 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000400000000000000000000000000000000003C6080000000000000014000001E02100800000C0AC1982430C883C00200880225D25802820000250700088881C866C8096032C197B1942108609600C9C9871889809E0C000000000000001800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethylamino]-N-[4-[oxo(1-piperidinyl)methyl]phenyl]acetamide;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethylamino]-<I>N</I>-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethylamino]-N-(4-piperidin-1-ylcarbonylphenyl)ethanamide;ethanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(4-chlorophenyl)ethylamino]-N-[4-(piperidine-1-carbonyl)phenyl]acetamide;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H26ClN3O2.C2H2O4/c23-19-8-4-17(5-9-19)12-13-24-16-21(27)25-20-10-6-18(7-11-20)22(28)26-14-2-1-3-15-26;3-1(4)2(5)6/h4-11,24H,1-3,12-16H2,(H,25,27);(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LOHPOVQDZLAPMV-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.1666633 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H28ClN3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)CNCCC3=CC=C(C=C3)Cl.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)CNCCC3=CC=C(C=C3)Cl.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 136 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 489.1666633 34 0 0 0 0 0 0 0 2 -1