71161745 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 17 8 8 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 10 11 13 8 10 12 9 13 14 11 19 29 9 11 21 22 23 13 15 16 24 25 26 17 27 18 28 20 30 20 31 32 33 34 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 5 9 11 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 5.4641 7.1962 3.732 7.1962 5.4641 5.4641 2.866 4.5981 4.5981 6.3301 3.732 5.4641 6.3301 5.4641 6.3301 4.5981 6.3301 4.5981 2 5.4641 4.5981 4.386 3.9875 6.0841 5.4641 4.8441 6.8671 4.0611 2.866 6.8671 4.0611 1.69 1.4631 2.31 -3.5 0.5 -0.5 2.5 0.5 2.5 1 1 2 1 0.5 -0.5 2 3.5 -1 -1 -2 -2 0.5 -2.5 0.38 2.5826 1.8923 3.5 4.12 3.5 -0.69 -0.69 1.62 -2.31 -2.31 1.0369 0.19 -0.0369 3 8 8 8 8 8 8 8 12 12 15 16 17 18 11 15 16 17 18 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 421 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C07330000400000000000000000000000000000000003C4000000000000000010000001E0210000000082AC1902432C083C0000088002552500082000021070008888188668808602AC1D3B1942008609600C8C8071000000000004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-N,4-dimethyl-5,6-dioxo-piperazine-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-N,4-dimethyl-5,6-dioxo-2-piperazinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-<I>N</I>,4-dimethyl-5,6-dioxopiperazine-2-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-N,4-dimethyl-5,6-dioxopiperazine-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-N,4-dimethyl-5,6-bis(oxidanylidene)piperazine-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-chlorophenyl)-5,6-diketo-N,4-dimethyl-piperazine-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H14ClN3O3/c1-15-11(18)10-7-16(2)12(19)13(20)17(10)9-5-3-8(14)4-6-9/h3-6,10H,7H2,1-2H3,(H,15,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GEDBOYMVFWVBTQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.0723690 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H14ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.72 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1CN(C(=O)C(=O)N1C2=CC=C(C=C2)Cl)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC(=O)C1CN(C(=O)C(=O)N1C2=CC=C(C=C2)Cl)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.0723690 20 1 0 1 0 0 0 0 1 -1