69950633 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 17 17 8 7 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 18 47 13 7 8 13 10 11 15 9 38 39 10 23 24 11 25 26 12 13 27 28 29 30 31 14 16 32 17 33 34 18 19 35 36 37 40 41 42 20 21 43 22 44 22 45 46 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 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 9 6 12 13 27 1 1 12 9 14 16 32 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 6.2087 0 3.6106 4.4766 4.4766 6.2087 3.6106 5.3426 5.3426 3.6106 5.3426 5.3426 4.4766 6.2087 4.4766 4.4766 6.2087 5.3426 3.6106 5.3426 3.6106 4.4766 3.3985 3 5.9532 5.5547 5.3426 3 3.3985 5.5547 5.9532 5.3426 6.4207 6.8192 4.7866 3.9397 4.1666 6.7456 6.2087 6.8287 6.2087 5.5887 3.0736 5.8796 3.0736 4.4766 1 2.62 4.87 7.12 5.62 3.62 6.62 5.12 5.12 7.12 4.12 4.12 8.12 6.62 8.62 2.62 8.62 9.62 2.12 2.12 1.12 1.12 0.62 5.7026 5.0123 5.0123 5.7026 6.5 4.2277 3.5374 3.5374 4.2277 8.74 8.0374 8.7277 9.1569 8.93 8.0831 6.93 6 9.62 10.24 9.62 2.43 0.81 0.81 0 4.87 6 3 8 8 8 8 8 8 9 12 15 15 18 19 20 21 6 16 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000600000000000000000000000000000000003C4000000000000000010000001E02100000000D2AC1902432C083400000880025525000820000210700088881886688086032C19391D42008609600C8C8071800000A00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-pentan-1-one;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-1-[4-(2-chlorophenyl)-1-piperazinyl]-3-methyl-1-pentanone;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-pentan-1-one;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-1-[4-(2-chlorophenyl)piperazino]-3-methyl-pentan-1-one;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24ClN3O.ClH/c1-3-12(2)15(18)16(21)20-10-8-19(9-11-20)14-7-5-4-6-13(14)17;/h4-7,12,15H,3,8-11,18H2,1-2H3;1H/t12?,15-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ITJMZARFLHIOTE-GNFRJPFZSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.1374678 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H25Cl2N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 346.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)[C@@H](C(=O)N1CCN(CC1)C2=CC=CC=C2Cl)N.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 345.1374678 22 2 1 1 0 0 0 0 2 -1