47825014 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 52 53 17 8 8 7 7 7 6 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 21 12 13 10 11 13 12 14 35 15 19 46 8 9 12 26 10 27 28 11 29 30 31 32 33 34 15 16 36 37 38 39 17 40 41 18 42 43 20 44 45 21 22 47 48 49 23 24 50 25 51 25 52 53 1 2 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 1 1 1 1 1 1 1 1 1 1 2 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 2.866 4.5981 6.3301 5.4641 6.3301 4.5981 5.4641 4.5981 6.3301 4.5981 6.3301 5.4641 5.4641 6.3301 4.5981 7.1962 7.1962 8.0622 3.732 8.0622 2.866 3.732 2 2.866 2 6.001 4.386 3.9875 6.9407 6.5422 3.9875 4.386 6.5422 6.9407 6.8671 6.1181 5.7196 4.386 3.9875 7.4082 7.8067 6.9841 6.5856 8.2742 8.6728 5.135 8.6822 8.0622 7.4422 4.269 1.4631 2.866 1.4631 -3 2 -3 -1.5 2 -4 0.5 -0 0 -1 -1 1.5 -2.5 3 -3 3.5 4.5 5 -4.5 6 -4 -5.5 -4.5 -6 -5.5 0.81 0.5826 -0.1077 -0.1077 0.5826 -0.8923 -1.5826 -1.5826 -0.8923 1.69 3.5826 2.8923 -2.4174 -3.1077 2.9174 3.6077 5.0826 4.3923 4.4174 5.1077 -4.31 6 6.62 6 -5.81 -4.19 -6.62 -5.81 8 8 8 8 8 8 19 19 21 22 23 24 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 425 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000400000000000000000000000000000000003C4000000000000000010000001E02100000000D0AC1902432C083C00000880025525000820000210700088881886688086032C193B1D42008609600C8C8071400000A00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2-chloroanilino)acetyl]-N-pentyl-piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2-chloroanilino)-1-oxoethyl]-N-pentyl-4-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2-chloroanilino)acetyl]-<I>N</I>-pentylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-(2-chloroanilino)acetyl]-N-pentylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[(2-chlorophenyl)amino]ethanoyl]-N-pentyl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-amyl-1-[2-(2-chloroanilino)acetyl]isonipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28ClN3O2/c1-2-3-6-11-21-19(25)15-9-12-23(13-10-15)18(24)14-22-17-8-5-4-7-16(17)20/h4-5,7-8,15,22H,2-3,6,9-14H2,1H3,(H,21,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NUFWBFAYHZGOLZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1870048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28ClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC(=O)C1CCN(CC1)C(=O)CNC2=CC=CC=C2Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC(=O)C1CCN(CC1)C(=O)CNC2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 61.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1870048 25 0 0 0 0 0 0 0 1 -1