61372345 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 25 10 11 28 6 9 18 7 19 20 8 21 22 23 24 10 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 18 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 6.3776 3.732 5.4641 5.5686 6.5468 7.0468 4.5981 4.5981 3.732 2.866 4.5981 2.866 2 4.5981 3.732 5.4966 5.5038 4.9486 7.1132 6.3552 7.4616 7.5484 6.5066 4.386 3.9875 3.1951 5.135 2.3291 2.31 1.4631 1.69 5.135 -3.6012 0.3988 1.992 0.3988 2.3988 3.3933 3.6012 2.7352 1.8988 0.8988 -0.6012 -1.1012 -1.1012 -2.1012 -0.6012 -2.1012 -2.6012 1.7796 4.0099 3.3933 3.8534 4.1909 2.2744 3.0996 1.3856 2.4814 1.7911 0.7088 -0.7912 -2.4112 -0.0643 -0.2912 -1.1382 -2.4112 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 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 272 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0732000040000000000000000000000000160000000300000000000000000010000001E02100000000C2AC1982432C082C0000088022552500082000021070008888108668808203AC1D391842008609400C8C8071888000E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methyl-phenyl)-2-pyrrolidin-2-yl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methylphenyl)-2-(2-pyrrolidinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-chloro-2-methylphenyl)-2-pyrrolidin-2-ylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methylphenyl)-2-pyrrolidin-2-ylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloranyl-2-methyl-phenyl)-2-pyrrolidin-2-yl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-chloro-2-methyl-phenyl)-2-pyrrolidin-2-yl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H17ClN2O/c1-9-7-10(14)4-5-12(9)16-13(17)8-11-3-2-6-15-11/h4-5,7,11,15H,2-3,6,8H2,1H3,(H,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AUNLTDKEPFKNBX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 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)CC2CCCN2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)NC(=O)CC2CCCN2 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