2765086 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 17 8 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 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 15 15 15 17 17 18 18 19 19 20 20 21 21 22 15 16 7 8 9 14 16 35 6 7 23 24 8 25 26 27 28 29 30 10 11 12 31 13 32 14 33 14 34 16 17 36 18 19 20 37 21 38 22 39 22 40 41 1 2 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 2 1 1 1 2 1 2 1 1 1 1 15 1 16 17 36 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 35 36 37 38 39 40 41 2.866 4.5981 2.866 2.866 2.366 3.366 2.057 3.675 2.866 3.732 2 3.732 2 2.866 3.732 3.732 4.5981 4.5981 5.4641 5.4641 6.3301 6.3301 1.7596 2.4308 3.3012 3.9725 1.747 1.4906 4.2414 3.985 4.269 1.4631 4.269 1.4631 2.3291 3.732 4.0611 5.4641 5.4641 6.8671 6.8671 3.0194 1.0194 -2.9806 1.0194 -4.5194 -4.5194 -3.5684 -3.5684 -1.9806 -1.4806 -1.4806 -0.4806 -0.4806 0.0194 2.5194 1.5194 3.0194 4.0194 2.5194 4.5194 3.0194 4.0194 -4.6483 -5.136 -5.136 -4.6483 -3.0314 -3.8205 -3.8205 -3.0314 -1.7906 -1.7906 -0.1706 -0.1706 1.3294 3.1394 4.3294 1.8994 5.1394 2.7094 4.3294 8 8 8 8 8 8 3 8 8 8 8 8 8 9 9 10 11 12 13 15 17 17 18 19 20 21 10 11 12 13 14 14 1 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000040000000000000000000000000160000000306000000000000000014000001E02100000000C0BC1984430C083C00000880225525000820000210200088801086688482032C19591C42008609400C8C8071888808E00008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-2-phenyl-N-(4-pyrrolidin-1-ylphenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-2-phenyl-N-[4-(1-pyrrolidinyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-2-phenyl-<I>N</I>-(4-pyrrolidin-1-ylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-2-phenyl-N-(4-pyrrolidin-1-ylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloranyl-2-phenyl-N-(4-pyrrolidin-1-ylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-chloro-2-phenyl-N-(4-pyrrolidinophenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19ClN2O/c19-17(14-6-2-1-3-7-14)18(22)20-15-8-10-16(11-9-15)21-12-4-5-13-21/h1-3,6-11,17H,4-5,12-13H2,(H,20,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IMVSMUOZFQLCDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.1185909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C2=CC=C(C=C2)NC(=O)C(C3=CC=CC=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C2=CC=C(C=C2)NC(=O)C(C3=CC=CC=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 314.1185909 22 1 0 1 0 0 0 0 1 -1