69067833 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 49 50 17 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 50 13 7 9 14 8 10 13 15 46 47 8 11 12 24 25 10 26 27 28 29 30 31 32 33 34 35 15 17 18 16 36 19 20 37 21 38 22 39 40 41 42 43 44 45 23 48 23 49 1 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 15 6 13 16 36 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 49 50 5.486 0 4.62 5.486 5.486 6.352 4.62 4.62 6.352 6.352 3.62 4.12 5.486 5.486 6.352 7.2181 6.352 4.62 8.0841 7.2181 6.352 4.62 5.486 4.4079 4.0094 6.5641 6.9626 6.9626 6.5641 3.62 3 3.62 3.5831 3.81 4.6569 5.8151 7.2181 6.889 4.0831 8.3941 8.621 7.7741 6.5981 7.2181 7.8381 6.889 5.8151 6.889 4.0831 1 0 4.155 7.5 4 6 8.5 4.5 5.5 4.5 5.5 4.5 3.634 7 3 7.5 7 2.5 2.5 7.5 6 1.5 1.5 1 6.0826 5.3923 3.9174 4.6077 5.3923 6.0826 5.12 4.5 3.88 3.944 3.097 3.324 7.81 7.62 2.81 2.81 6.9631 7.81 8.0369 6 5.38 6 8.81 8.81 1.19 1.19 4.155 8 8 3 8 8 8 8 14 14 15 17 18 21 22 17 18 6 21 22 23 23 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 2 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 00000371E07B20000600000000000000000000000000000000003C4000000000000000010000001E02100000000DAAC1902432C083400000880025525000820000210700088881886688086032C19391942008609600C8C8071000000800004000000000000000800000000000000000000000 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride 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;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H26ClN3O.ClH/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;1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JKRPOGVOXBTGKW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.1531179 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H27Cl2N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.3 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.Cl 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.Cl 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 2021.05.07 359.1531179 23 1 0 1 0 0 0 0 2 -1