64385105 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 15 15 15 16 16 17 10 5 8 24 10 11 28 6 9 10 7 18 19 8 20 21 22 23 25 26 27 12 13 14 15 16 29 17 30 31 32 33 17 34 1 2 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 2 1 1 1 1 1 1 5 3 6 9 10 3 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 3.732 5.4641 4.9071 3.732 4.5981 3.5981 3.2891 4.0981 5.5491 4.5981 3.732 2.866 4.5981 2.866 2 4.5981 3.732 2.9916 3.6629 2.9791 2.7227 4.5129 3.6832 5.4967 5.3575 6.1388 5.7407 3.1951 5.135 2.3291 2.31 1.4631 1.69 5.135 -3.5194 0.4806 2.9316 0.4806 1.9806 1.9806 2.9316 3.5194 1.6716 0.9806 -0.5194 -1.0194 -1.0194 -2.0194 -0.5194 -2.0194 -2.5194 1.8517 1.364 3.4686 2.6795 3.9802 3.9802 3.1232 1.0819 1.48 2.2612 0.7906 -0.7094 -2.3294 0.0175 -0.2094 -1.0564 -2.3294 3 8 8 8 8 8 8 5 11 11 12 13 14 16 9 12 13 14 16 17 17 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0732000040000000000000000000000000160000000300000000000000000010000001E02100000000C8AC1982432C082C00000880225525000820000210700088881886688086032C193B1942008609400C8C8071881000E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methyl-phenyl)-2-methyl-pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methylphenyl)-2-methyl-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-chloro-2-methylphenyl)-2-methylpyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methylphenyl)-2-methylpyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloranyl-2-methyl-phenyl)-2-methyl-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methyl-phenyl)-2-methyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17ClN2O/c1-9-8-10(14)4-5-11(9)16-12(17)13(2)6-3-7-15-13/h4-5,8,15H,3,6-7H2,1-2H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MWITYURKRLDQKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.1029409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H17ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.74 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)NC(=O)C2(CCCN2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)NC(=O)C2(CCCN2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 252.1029409 17 1 0 1 0 0 0 0 1 -1