69746814 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 17 8 7 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 16 16 17 17 18 18 19 15 13 8 9 10 6 7 26 13 14 35 8 11 20 9 12 21 22 23 24 25 13 27 28 29 30 31 32 33 34 15 16 17 18 36 19 37 19 38 39 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 2 1 1 1 1 2 1 1 6 4 8 11 20 1 1 7 4 12 9 21 2 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 2.866 3.732 5.4641 5.4641 4.5981 4.5981 6.3301 4.5981 6.3301 5.4641 3.732 7.1962 4.5981 3.732 2.866 3.732 2 2.866 2 4.5981 6.3301 3.9875 4.386 6.5422 6.9407 5.4641 5.6762 6.0747 4.042 3.1951 3.422 7.5062 7.7331 6.8862 5.135 4.269 1.4631 2.866 1.4631 -0.56 -0.06 0.94 2.94 -1.56 2.44 2.44 1.44 1.44 -0.06 2.94 2.94 -0.56 -2.06 -1.56 -3.06 -2.06 -3.56 -3.06 3.06 3.06 1.5477 0.8574 0.8574 1.5477 3.56 -0.6426 0.0477 3.4769 3.25 2.4031 2.4031 3.25 3.4769 -1.87 -3.37 -1.75 -4.18 -3.37 5 5 8 8 8 8 8 8 6 7 14 14 15 16 17 18 11 12 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 303 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07320000400000000000000000000000000000000003C4000000000000000010000001E0210000000082AC1902432C083C00000880025525000820000210700088880886688086022C193B1D42008609400C8C8071000000000000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethyl-1-piperazinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-chlorophenyl)-2-[(3<I>S</I>,5<I>R</I>)-3,5-dimethylpiperazin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20ClN3O/c1-10-7-18(8-11(2)16-10)9-14(19)17-13-6-4-3-5-12(13)15/h3-6,10-11,16H,7-9H2,1-2H3,(H,17,19)/t10-,11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MPFQSLJOBBVBTJ-PHIMTYICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.1294900 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H20ClN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.78 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CN(CC(N1)C)CC(=O)NC2=CC=CC=C2Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CN(C[C@@H](N1)C)CC(=O)NC2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 44.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 281.1294900 19 2 2 0 0 0 0 0 1 -1