6433090 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 8 7 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 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 10 7 15 16 10 34 35 15 23 6 8 9 10 7 25 26 27 28 11 13 12 14 17 29 18 30 19 31 20 32 24 23 33 21 36 22 37 21 38 22 39 40 41 42 43 44 45 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 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 7.5388 3.5388 7.9049 2 6.0388 5.0388 4.5388 6.0388 6.0388 7.0388 5.1728 6.9049 6.9049 5.1728 2.9511 2.9511 5.1728 6.9049 6.9049 5.1728 6.0388 6.0388 2 3.2601 4.4562 5.1465 5.1214 4.4312 4.6359 7.4418 7.4418 4.6359 3.1426 8.4418 7.9049 4.6359 7.4418 7.4418 4.6359 6.0388 6.0388 1.4984 3.8497 3.4517 2.6704 0.866 0.866 -0.5 1.366 0 0 0.866 -1 1 0 -1.5 1.5 -1.5 1.5 1.675 0.057 -2.5 2.5 -2.5 2.5 -3 3 0.366 2.6261 -0.2121 -0.6106 1.0781 1.4766 -1.19 1.19 -1.19 1.19 -0.5326 -0.19 -1.12 -2.81 2.81 -2.81 2.81 -3.62 3.62 0.0016 2.4345 3.2158 2.8177 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 8 8 9 9 11 12 13 14 16 17 18 19 20 15 16 15 23 11 13 12 14 17 18 19 20 23 21 22 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 395 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B200000000000000000000000000000016000000030600000000000000001D000001E00100000000E00C19B043F90974C1000A8023377740002802D3112A009C801183088886832809D119420002880028888271C88C08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-methylimidazol-1-yl)-2,2-diphenyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-methyl-1-imidazolyl)-2,2-diphenylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-methylimidazol-1-yl)-2,2-diphenyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(2-methylimidazol-1-yl)-2,2-diphenyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H21N3O/c1-16-22-13-15-23(16)14-12-20(19(21)24,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,13,15H,12,14H2,1H3,(H2,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SQKXYSGRELMAAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.168462302 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H21N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 319.168462302 24 0 0 0 0 0 0 0 1 -1