66591390 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 51 17 8 8 8 7 7 7 6 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 18 20 20 21 21 22 22 22 23 23 23 24 24 24 25 16 13 18 19 19 11 12 13 8 14 35 15 19 39 9 10 26 11 27 28 12 29 30 31 32 33 34 15 16 17 36 37 20 21 38 22 23 24 25 40 25 41 42 43 44 45 46 47 48 49 50 51 1 2 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 51 7.1962 6.3301 3.732 2.866 5.4641 5.4641 4.5981 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 6.3301 4.5981 7.1962 6.3301 2.866 3.732 8.0622 7.1962 2 3.366 2.366 8.0622 6.001 4.386 3.9875 6.9407 6.5422 3.9875 4.386 6.5422 6.9407 4.9272 4.386 3.9875 5.7932 5.135 8.5991 7.1962 1.69 1.4631 2.31 2.8291 3.676 3.903 2.903 2.056 1.8291 8.5991 2.183 -1.317 -3.817 -2.317 0.183 3.183 -2.317 2.183 1.683 1.683 0.683 0.683 -0.817 3.683 -1.317 3.183 4.683 -4.317 -2.817 3.683 5.183 -4.817 -5.183 -3.451 4.683 2.493 2.2656 1.5754 1.5754 2.2656 0.7907 0.1004 0.1004 0.7907 3.493 -0.7344 -1.4246 4.993 -2.627 3.373 5.803 -4.28 -5.127 -5.3539 -5.493 -5.72 -4.873 -3.141 -2.914 -3.761 4.993 8 8 8 8 8 8 14 14 16 17 20 21 16 17 20 21 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000C6EC1902432C883C00400880025525800820000210700088880886689086022C1D3B1DC2008609600C8C8071000000000000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl N-[2-[4-(2-chloroanilino)-1-piperidyl]-2-oxo-ethyl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(2-chloroanilino)-1-piperidinyl]-2-oxoethyl]carbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>tert</I>-butyl <I>N</I>-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl N-[2-[4-(2-chloroanilino)piperidin-1-yl]-2-oxoethyl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butyl N-[2-[4-[(2-chlorophenyl)amino]piperidin-1-yl]-2-oxidanylidene-ethyl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-(2-chloroanilino)piperidino]-2-keto-ethyl]carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H26ClN3O3/c1-18(2,3)25-17(24)20-12-16(23)22-10-8-13(9-11-22)21-15-7-5-4-6-14(15)19/h4-7,13,21H,8-12H2,1-3H3,(H,20,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DQJKQFTYUJHQPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.1662694 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H26ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)NC2=CC=CC=C2Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)OC(=O)NCC(=O)N1CCC(CC1)NC2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 367.1662694 25 0 0 0 0 0 0 0 1 -1