64962660 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 17 10 11 6 10 12 7 11 26 8 11 22 9 10 23 13 14 24 15 16 25 17 18 27 28 29 30 31 32 33 34 35 36 37 38 19 20 39 21 40 21 41 42 1 2 2 1 1 1 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 1 1 1 2 1 1 1 1 2 1 1 6 4 8 11 22 3 1 7 5 9 10 23 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 6.3301 6.3301 2.866 4.5981 4.5981 3.732 5.4641 2.866 6.3301 5.4641 3.732 4.5981 2 2.866 6.3301 7.1962 5.4641 3.732 5.4641 3.732 4.5981 3.732 5.4641 2.866 6.8671 4.5981 2.31 1.4631 1.69 2.246 2.866 3.486 6.9501 6.3301 5.7101 6.8862 7.7331 7.5062 3.1951 6.001 3.1951 4.5981 -1 0 2 -0 2 0.5 1.5 -0 2 0.5 1.5 -1 0.5 -1 3 1.5 -1.5 -1.5 -2.5 -2.5 -3 -0.12 2.12 0.62 2.31 2.62 1.0369 0.81 -0.0369 -1 -1.62 -1 3 3.62 3 0.9631 1.19 2.0369 -1.19 -2.81 -2.81 -3.62 3 3 8 8 8 8 8 8 6 7 12 12 17 18 19 20 8 9 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,6-diisopropyl-piperazine-2,5-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,6-di(propan-2-yl)piperazine-2,5-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,6-di(propan-2-yl)piperazine-2,5-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,6-di(propan-2-yl)piperazine-2,5-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,6-di(propan-2-yl)piperazine-2,5-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,6-diisopropyl-piperazine-2,5-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21ClN2O2/c1-9(2)13-16(21)19(12-8-6-5-7-11(12)17)14(10(3)4)15(20)18-13/h5-10,13-14H,1-4H3,(H,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KNZVCHKTYYITCP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.1291556 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H21ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.80 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.1291556 21 2 0 2 0 0 0 0 1 -1