64962591 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 13 14 14 15 15 15 16 17 17 18 18 19 19 20 16 9 10 6 10 14 8 9 24 7 9 21 12 13 22 10 11 23 15 25 26 27 28 29 30 31 32 16 17 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 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 6 4 7 9 21 3 1 8 5 10 11 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 6.3301 2.866 6.3301 4.5981 4.5981 3.732 2.866 5.4641 3.732 5.4641 6.3301 2 2.866 4.5981 6.3301 5.4641 3.732 5.4641 3.732 4.5981 3.732 2.866 5.4641 4.5981 6.5422 6.9407 2.31 1.4631 1.69 2.246 2.866 3.486 6.9501 6.3301 5.7101 3.1951 6.001 3.1951 4.5981 -1 2 0 -0 2 0.5 -0 1.5 1.5 0.5 2 0.5 -1 -1 3 -1.5 -1.5 -2.5 -2.5 -3 -0.12 0.62 2.12 2.62 1.4174 2.1077 1.0369 0.81 -0.0369 -1 -1.62 -1 3 3.62 3 -1.19 -2.81 -2.81 -3.62 3 3 8 8 8 8 8 8 6 8 14 14 16 17 18 19 7 11 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 00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-ethyl-6-isopropyl-piperazine-2,5-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-ethyl-6-propan-2-yl-piperazine-2,5-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-ethyl-6-isopropyl-piperazine-2,5-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H19ClN2O2/c1-4-11-15(20)18(12-8-6-5-7-10(12)16)13(9(2)3)14(19)17-11/h5-9,11,13H,4H2,1-3H3,(H,17,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WIRMFXGKQZBZEV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.4 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 CCC1C(=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 CCC1C(=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 2021.05.07 294.1135055 20 2 0 2 0 0 0 0 1 -1