64962685 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 17 8 8 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 16 10 11 9 10 13 6 11 26 7 10 21 8 22 23 14 15 24 11 12 25 27 28 29 16 17 30 31 32 33 34 35 18 19 36 20 37 20 38 39 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 6 5 7 10 21 3 1 9 4 11 12 25 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 2.866 2.866 6.3301 4.5981 4.5981 3.732 2.866 2.866 5.4641 3.732 5.4641 6.3301 4.5981 2 3.732 3.732 5.4641 3.732 5.4641 4.5981 3.732 2.2554 2.654 2.866 5.4641 4.5981 6.0201 6.8671 6.6401 2.31 1.4631 1.69 4.042 4.269 3.422 6.001 3.1951 6.001 4.5981 -1.25 -0.25 1.75 -0.25 1.75 1.25 1.75 2.75 0.25 0.25 1.25 -0.25 -1.25 3.25 3.25 -1.75 -1.75 -2.75 -2.75 -3.25 1.87 1.8577 1.1674 3.37 -0.37 2.37 -0.7869 -0.56 0.2869 3.7869 3.56 2.7131 2.7131 3.56 3.7869 -1.44 -3.06 -3.06 -3.87 3 3 8 8 8 8 8 8 6 9 13 13 16 17 18 19 7 12 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 386 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 00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071800000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-isobutyl-6-methyl-piperazine-2,5-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-isobutyl-6-methyl-piperazine-2,5-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19ClN2O2/c1-9(2)8-12-15(20)18(10(3)14(19)17-12)13-7-5-4-6-11(13)16/h4-7,9-10,12H,8H2,1-3H3,(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DWUSRKMTTMGDIY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.1135055 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H19ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.77 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)CC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)CC(C)C 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 2021.05.07 294.1135055 20 2 0 2 0 0 0 0 1 -1