2803334 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 15 16 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 13 22 15 23 17 24 18 25 14 8 14 30 8 9 26 27 28 29 10 11 13 31 16 32 14 17 18 15 16 33 19 20 21 34 21 35 36 37 38 39 40 41 42 43 44 45 46 47 48 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 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 46 47 48 4.5981 6.3301 2.866 6.3301 3.732 5.4641 6.3301 5.4641 6.3301 5.4641 7.1962 4.5981 5.4641 4.5981 6.3301 7.1962 3.732 5.4641 3.732 5.4641 4.5981 4.5981 7.1962 2 7.1962 6.5422 6.9407 5.252 4.8535 6.001 4.9272 7.7331 7.7331 3.1951 6.001 4.5981 5.2181 4.5981 3.9781 7.5062 7.7331 6.8862 1.69 1.4631 2.31 6.8862 7.7331 7.5062 3.25 4.25 -2.75 -2.75 -1.25 -1.25 0.25 -0.25 1.25 1.75 1.75 -2.75 2.75 -1.75 3.25 2.75 -3.25 -3.25 -4.25 -4.25 -4.75 4.25 4.75 -3.25 -3.25 -0.3326 0.3577 0.3326 -0.3577 -1.56 1.44 1.44 3.06 -4.56 -4.56 -5.37 4.25 4.87 4.25 4.2131 5.06 5.2869 -2.7131 -3.56 -3.7869 -3.7869 -3.56 -2.7131 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 12 13 15 17 18 19 20 10 11 13 16 17 18 15 16 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3800000000000000000000000000000000000000306000000000000000014000001E00100000000C04C19806320682C004008802215210008208002420000888810E8CC80D273684B51B84316A67F6158AA90798F8BE8E20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-benzamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxybenzamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxybenzamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 N-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-benzamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 N-homoveratryl-2,6-dimethoxy-benzamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C19H23NO5/c1-22-14-9-8-13(12-17(14)25-4)10-11-20-19(21)18-15(23-2)6-5-7-16(18)24-3/h5-9,12H,10-11H2,1-4H3,(H,20,21) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MVXLTXKHBHLDHS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 345.157623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H23NO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 345.38962 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C(=CC=C1)OC)C(=O)NCCC2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 COC1=C(C(=CC=C1)OC)C(=O)NCCC2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 66 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 345.157623 25 0 0 0 0 0 0 0 1 2