67479862 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 8 9 9 10 10 11 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 15 12 9 10 12 6 11 13 14 37 38 7 8 20 9 21 22 10 23 24 25 26 27 28 15 16 14 29 30 31 32 33 17 18 34 19 35 19 36 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 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 5.135 4.269 3.403 3.403 2.5369 3.403 2.5369 4.269 2.5369 4.269 4.269 3.403 2.5369 2.5369 5.135 4.269 6.001 5.135 6.001 3.9399 2.3249 1.9264 4.8796 4.481 1.9264 2.3249 4.481 4.8796 2.8469 2 2.2269 2.3249 1.9264 3.732 6.538 5.135 2 3.0739 6.538 0.905 -2.595 -1.095 1.905 -3.595 0.905 0.405 0.405 -0.595 -0.595 2.405 -2.095 2.405 -2.595 1.905 3.405 2.405 3.905 3.405 1.215 0.9876 0.2973 0.2973 0.9876 -0.4873 -1.1776 -1.1776 -0.4873 2.9419 2.715 1.8681 -2.0124 -2.7027 3.715 2.095 4.525 -3.905 -3.905 3.715 8 8 8 8 8 8 11 11 15 16 17 18 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 305 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07320000400000000000000000000000000000000003C4000000000000000010000001E0210000000082AC1902432C083400000880025525000820000210700088880886688086022C1D391D42008608600C8C8071000000000000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-(2-chloro-N-methyl-anilino)-1-piperidyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-(2-chloro-N-methylanilino)-1-piperidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-(2-chloro-<I>N</I>-methylanilino)piperidin-1-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-(2-chloro-N-methylanilino)piperidin-1-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-1-[4-[(2-chlorophenyl)-methyl-amino]piperidin-1-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-1-[4-(2-chloro-N-methyl-anilino)piperidino]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H20ClN3O/c1-17(13-5-3-2-4-12(13)15)11-6-8-18(9-7-11)14(19)10-16/h2-5,11H,6-10,16H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVBQAKYVZZWEEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.1294900 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H20ClN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.78 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCN(CC1)C(=O)CN)C2=CC=CC=C2Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C1CCN(CC1)C(=O)CN)C2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 281.1294900 19 0 0 0 0 0 0 0 1 -1