64962672 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 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 16 9 10 6 9 13 7 10 23 8 10 21 9 11 12 14 15 22 24 25 26 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 4 8 10 21 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 6.3301 6.3301 2.866 4.5981 4.5981 3.732 5.4641 2.866 5.4641 3.732 5.9641 6.4641 4.5981 2 2.866 5.4641 3.732 5.4641 3.732 4.5981 3.732 2.866 4.5981 6.501 6.2741 5.4272 6.4641 7.0841 6.4641 2.31 1.4631 1.69 2.246 2.866 3.486 3.1951 6.001 3.1951 4.5981 -0.81 0.19 2.19 0.19 2.19 0.69 1.69 0.19 0.69 1.69 2.556 1.69 -0.81 0.69 -0.81 -1.31 -1.31 -2.31 -2.31 -2.81 0.07 0.81 2.81 2.246 3.093 2.866 1.07 1.69 2.31 1.2269 1 0.1531 -0.81 -1.43 -0.81 -1 -2.62 -2.62 -3.43 3 8 8 8 8 8 8 6 13 13 16 17 18 19 8 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 409 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000DAAC1902432C083C00000880025525000820000210700088801886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-isopropyl-3,3-dimethyl-piperazine-2,5-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,3-dimethyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3,3-dimethyl-6-propan-2-yl-piperazine-2,5-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-isopropyl-3,3-dimethyl-piperazine-2,5-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19ClN2O2/c1-9(2)12-13(19)17-15(3,4)14(20)18(12)11-8-6-5-7-10(11)16/h5-9,12H,1-4H3,(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AVUZSFLMKDQHFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 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 CC(C)C1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)(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 1 0 1 0 0 0 0 1 -1