46947860 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 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 17 17 17 18 18 18 20 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 23 16 20 15 16 19 12 13 15 14 19 43 19 22 46 10 11 16 28 12 29 30 13 31 32 33 34 35 36 15 17 18 37 38 39 40 41 42 21 44 45 47 48 49 23 24 25 26 50 27 51 27 52 53 1 1 1 2 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 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 7.1962 7.1962 5.4641 5.4641 6.3301 4.5981 3.732 6.3301 5.4641 7.1962 5.4641 7.1962 5.4641 6.3301 6.3301 5.9641 4.9641 4.5981 7.1962 8.0622 3.732 2.866 4.5981 2.866 4.5981 3.732 6.8671 5.252 4.8535 7.8067 7.4082 4.8535 5.252 7.4082 7.8067 5.4272 6.2741 6.501 5.501 4.6541 4.4272 4.0611 6.9841 6.5856 3.1951 8.3722 8.5991 7.7522 5.135 2.3291 5.135 3.732 -3.75 4.25 -0.75 4.25 -2.75 0.75 -1.25 -2.75 2.75 2.25 2.25 1.25 1.25 -0.75 -0.25 3.75 -1.616 0.116 -2.25 5.25 5.75 -3.75 -4.25 -4.25 -5.25 -5.25 -5.75 3.06 2.8326 2.1423 2.1423 2.8326 1.3577 0.6674 0.6674 1.3577 -1.926 -2.153 -1.306 0.426 0.653 -0.194 -0.94 5.8326 5.1423 -2.44 5.2131 6.06 6.2869 -3.94 -5.56 -5.56 -6.37 8 8 8 8 8 8 22 22 23 24 25 26 23 24 25 26 27 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38000400000000000000000000000000000000003C4000000000000000010000001E02100000000D8AE1902633C883C00400880025D25800820000210700088801886688886032C193B1D620086C9602C8C8273400000A00000000000000100000000000000020000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methyl-propanoyl]piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[[(2-chloroanilino)-oxomethyl]amino]-2-methyl-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methyl-propanoyl]piperidine-4-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[2-[(2-chlorophenyl)carbamoylamino]-2-methyl-propanoyl]isonipecotic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H26ClN3O4/c1-4-27-16(24)13-9-11-23(12-10-13)17(25)19(2,3)22-18(26)21-15-8-6-5-7-14(15)20/h5-8,13H,4,9-12H2,1-3H3,(H2,21,22,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OYUKTDHJKYJEGC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.1611840 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H26ClN3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=CC=C2Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1CCN(CC1)C(=O)C(C)(C)NC(=O)NC2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.1611840 27 0 0 0 0 0 0 0 1 -1