70521488 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 17 7 7 6 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 2 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 7 18 19 12 5 6 8 12 7 24 25 9 10 26 27 13 14 11 15 16 28 20 29 30 21 31 22 32 17 33 17 34 35 36 37 38 39 40 41 42 43 44 23 45 23 46 1 1 1 1 3 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 4 5 6 8 12 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 42 43 44 45 46 4.5981 7.0981 2.5981 4.5981 5.5981 4.5981 6.0981 4.5981 3.732 5.4641 2.866 3.5981 5.4641 3.732 3.732 5.4641 4.5981 7.5981 7.5981 2 5.4641 3.732 4.5981 5.4904 6.1807 6.2057 5.5155 6.001 3.2646 2.4675 6.001 3.1951 3.1951 6.001 4.5981 8.135 7.9081 7.0611 7.0611 7.9081 8.135 1.69 1.4631 2.31 6.001 3.1951 3.5 0.366 -0.5 -0.5 -0.5 -1.5 0.366 0.5 -2 -2 -1.5 -0.5 1 1 -3 -3 -3.5 1.232 -0.5 -2 2 2 2.5 -1.1106 -0.7121 0.9766 0.5781 -1.69 -1.025 -1.025 0.69 0.69 -3.31 -3.31 -4.12 0.9221 1.769 1.542 -0.81 -1.0369 -0.19 -1.4631 -2.31 -2.5369 2.31 2.31 3 8 8 8 8 8 8 8 8 8 8 8 8 4 6 6 8 8 9 10 13 14 15 16 21 22 5 9 10 13 14 15 16 21 22 17 17 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B0000040000000000000000000000000000000000306000000000000000014000001C02000000000E02C1182432008300000090062042000002000020050008880008028808A02281931084200020800008880F1080C00F84000000001000000800000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butanenitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-chlorophenyl)-4-(dimethylamino)-2-(2-ethylphenyl)butyronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23ClN2/c1-4-16-7-5-6-8-19(16)20(15-22,13-14-23(2)3)17-9-11-18(21)12-10-17/h5-12H,4,13-14H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MUPHWLHSVNJJGQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.1549764 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23ClN2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1C(CCN(C)C)(C#N)C2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=CC=C1C(CCN(C)C)(C#N)C2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.1549764 23 1 0 1 0 0 0 0 1 -1