64962518 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 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 17 10 11 7 10 13 6 11 27 8 10 22 11 12 23 9 24 25 14 15 26 16 28 29 17 18 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 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 6 5 8 10 22 3 1 7 4 11 12 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 2.866 6.3301 2.866 4.5981 4.5981 5.4641 3.732 6.3301 6.3301 5.4641 3.732 2.866 4.5981 7.1962 5.4641 2 3.732 5.4641 3.732 5.4641 4.5981 5.4641 3.732 6.5422 6.9407 6.8671 4.5981 2.4675 3.2646 7.5062 7.7331 6.8862 5.7741 4.9272 5.1541 2.31 1.4631 1.69 6.001 3.1951 6.001 4.5981 -1.25 -0.25 1.75 -0.25 1.75 1.25 0.25 1.75 2.75 0.25 1.25 -0.25 -1.25 3.25 3.25 0.25 -1.75 -1.75 -2.75 -2.75 -3.25 1.87 -0.37 1.1674 1.8577 2.44 2.37 -0.7249 -0.7249 2.7131 3.56 3.7869 3.7869 3.56 2.7131 0.7869 0.56 -0.2869 -1.44 -3.06 -3.06 -3.87 3 3 8 8 8 8 8 8 6 7 13 13 17 18 19 20 8 12 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071800000C00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-ethyl-3-isobutyl-piperazine-2,5-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-ethyl-3-(2-methylpropyl)piperazine-2,5-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-ethyl-3-isobutyl-piperazine-2,5-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H21ClN2O2/c1-4-13-15(20)18-12(9-10(2)3)16(21)19(13)14-8-6-5-7-11(14)17/h5-8,10,12-13H,4,9H2,1-3H3,(H,18,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MQYCHMWWVLAOJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 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 CCC1C(=O)NC(C(=O)N1C2=CC=CC=C2Cl)CC(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1C(=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 2021.05.07 308.1291556 21 2 0 2 0 0 0 0 1 -1