69067834 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 43 44 45 46 47 48 17 8 7 7 7 6 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 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 12 6 8 13 7 9 12 14 45 46 7 10 11 23 24 9 25 26 27 28 29 30 31 32 33 34 14 16 17 15 35 18 19 36 20 37 21 38 39 40 41 42 43 44 22 47 22 48 1 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 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 14 5 12 15 35 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 43 44 45 46 47 48 3.866 3 3.866 3.866 4.732 3 3 4.732 4.732 2 2.5 3.866 3.866 4.732 5.5981 4.732 3 6.4641 5.5981 4.732 3 3.866 2.788 2.3894 4.9441 5.3426 5.3426 4.9441 2 1.38 2 1.9631 2.19 3.0369 4.1951 5.5981 5.269 2.4631 6.7741 7.001 6.1541 4.9781 5.5981 6.2181 5.269 4.1951 5.269 2.4631 -4.405 3.095 -0.405 1.595 4.095 0.095 1.095 0.095 1.095 0.095 -0.771 2.595 -1.405 3.095 2.595 -1.905 -1.905 3.095 1.595 -2.905 -2.905 -3.405 1.6776 0.9873 -0.4876 0.2027 0.9873 1.6776 0.715 0.095 -0.525 -0.461 -1.308 -1.081 3.405 3.215 -1.595 -1.595 2.5581 3.405 3.6319 1.595 0.975 1.595 4.405 4.405 -3.215 -3.215 8 8 3 8 8 8 8 13 13 14 16 17 20 21 16 17 5 20 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 391 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B20000400000000000000000000000000000000003C4000000000000000010000001E02100000000DAAC1902432C083400000880025525000820000210700088881886688086032C19391942008609600C8C8071000000800004000000000000000800000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl]-3-methyl-butan-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-1-piperazinyl]-3-methyl-1-butanone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methylbutan-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1-[4-(4-chlorophenyl)-3,3-dimethylpiperazin-1-yl]-3-methylbutan-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazin-1-yl]-3-methyl-butan-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-1-[4-(4-chlorophenyl)-3,3-dimethyl-piperazino]-3-methyl-butan-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H26ClN3O/c1-12(2)15(19)16(22)20-9-10-21(17(3,4)11-20)14-7-5-13(18)6-8-14/h5-8,12,15H,9-11,19H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AHNZZIJZVLHXOH-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 2021.05.07 323.1764402 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H26ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)N1CCN(C(C1)(C)C)C2=CC=C(C=C2)Cl)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.1764402 22 1 0 1 0 0 0 0 1 -1