70311978 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 47 48 49 50 51 52 8 7 7 6 6 6 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 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 10 11 11 11 11 12 12 14 14 15 15 16 17 17 18 18 19 20 21 21 22 22 22 23 23 23 24 24 25 25 26 13 4 13 32 8 25 5 8 27 6 9 7 28 29 12 30 31 21 16 33 14 22 23 34 13 15 35 36 16 37 17 18 19 20 38 19 39 20 40 41 42 24 43 44 45 46 47 48 49 26 50 26 51 52 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 4 2 5 8 27 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 47 48 49 50 51 52 4.5981 3.732 6.3301 4.5981 4.5981 5.4641 5.4641 5.4641 3.732 2.866 2.866 4.5981 3.732 2.866 2.866 3.732 2 3.732 2 3.732 5.4641 2 3.732 6.3301 7.1962 7.1962 4.5981 5.6762 6.0747 6.0747 5.6762 3.1951 3.1951 2.866 2.654 2.2554 4.5981 3.1951 1.4631 4.269 1.4631 4.269 4.9272 1.69 1.4631 2.31 3.422 4.269 4.042 6.3301 7.7331 7.7331 -0.25 1.25 1.75 1.75 2.75 3.25 4.25 1.25 3.25 -4.25 -0.25 4.75 0.25 -3.25 -1.25 4.25 -2.75 -2.75 -1.75 -1.75 0.25 -4.75 -4.75 -0.25 1.25 0.25 1.13 2.6674 3.3577 4.1423 4.8326 1.56 2.94 -4.87 0.3326 -0.3577 5.37 4.56 -3.06 -3.06 -1.44 -1.44 -0.06 -4.2131 -5.06 -5.2869 -5.2869 -5.06 -4.2131 -0.87 1.56 -0.06 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 4 8 14 14 15 15 17 18 21 24 25 8 25 2 21 17 18 19 20 19 20 24 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 514 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C408000000000000001C000001E00100000000D28C19E043E8092C81000A8033577540082802031022008D8A13864980860F2C09591942008609600C8C8071888C08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclohexa-1,3-dien-1-yl(2-pyridyl)methyl]-2-(4-isopropylphenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-cyclohexa-1,3-dienyl(2-pyridinyl)methyl]-2-(4-propan-2-ylphenyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propan-2-ylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propan-2-ylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclohexa-1,3-dien-1-yl(pyridin-2-yl)methyl]-2-(4-propan-2-ylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[cyclohexa-1,3-dien-1-yl(2-pyridyl)methyl]-2-p-cumenyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26N2O/c1-17(2)19-13-11-18(12-14-19)16-22(26)25-23(20-8-4-3-5-9-20)21-10-6-7-15-24-21/h3-4,6-8,10-15,17,23H,5,9,16H2,1-2H3,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XAEZBJHWGOQASN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.204513457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)CC(=O)NC(C2=CC=CCC2)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=CC=C(C=C1)CC(=O)NC(C2=CC=CCC2)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.204513457 26 1 0 1 0 0 0 0 1 -1