64962634 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 17 8 8 7 7 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 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 16 16 17 17 18 18 19 15 9 10 6 10 13 8 9 23 7 9 20 11 12 21 10 14 22 24 25 26 27 28 29 15 16 30 31 32 17 18 33 19 34 19 35 36 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 2 1 1 1 1 2 1 1 6 4 7 9 20 3 1 8 5 10 14 22 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 6.3301 2.866 6.3301 4.5981 4.5981 3.732 2.866 5.4641 3.732 5.4641 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 2.31 1.4631 1.69 2.246 2.866 3.486 6.6401 6.8671 6.0201 3.1951 6.001 3.1951 4.5981 -0.81 2.19 0.19 0.19 2.19 0.69 0.19 1.69 1.69 0.69 0.69 -0.81 -0.81 2.19 -1.31 -1.31 -2.31 -2.31 -2.81 0.07 0.81 2.31 2.81 1.2269 1 0.1531 -0.81 -1.43 -0.81 1.6531 2.5 2.7269 -1 -2.62 -2.62 -3.43 3 3 8 8 8 8 8 8 6 8 13 13 15 16 17 18 7 14 15 16 17 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 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 00000371E07330000400000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071000000800000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-6-isopropyl-3-methyl-piperazine-2,5-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-methyl-6-propan-2-ylpiperazine-2,5-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(2-chlorophenyl)-3-methyl-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-methyl-piperazine-2,5-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H17ClN2O2/c1-8(2)12-13(18)16-9(3)14(19)17(12)11-7-5-4-6-10(11)15/h4-9,12H,1-3H3,(H,16,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PUDRIQFCVOBUGN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.0978555 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H17ClN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.75 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=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 CC1C(=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 2021.05.07 280.0978555 19 2 0 2 0 0 0 0 1 -1