168836 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 7 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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 16 17 17 18 19 19 21 21 21 13 18 21 20 45 13 14 39 6 7 22 23 8 24 25 11 12 26 9 27 28 10 29 30 13 31 32 33 34 35 36 37 38 15 40 41 16 17 18 42 19 43 20 20 44 46 47 48 2 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 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 7.7331 4.269 2.5369 6.001 8.5991 8.5991 9.4651 7.7331 7.7331 6.8671 9.4651 10.3312 6.8671 6.001 5.135 5.135 4.269 4.269 3.403 3.403 5.135 7.9885 8.3871 9.2097 8.8112 10.0021 7.1225 7.521 8.3437 7.9451 6.2565 6.655 8.8451 9.4651 10.0851 10.6412 10.8681 10.0212 5.4641 6.6116 6.2131 5.672 4.269 2.866 2 5.445 5.672 4.825 0.75 4.75 3.75 0.75 -3.75 -2.75 -4.25 -2.25 -1.25 -0.75 -5.25 -3.75 0.25 1.75 2.25 3.25 1.75 3.75 2.25 3.25 5.25 -3.6423 -4.3326 -2.8577 -2.1674 -4.56 -2.1423 -2.8326 -1.3577 -0.6674 -0.6423 -1.3326 -5.25 -5.87 -5.25 -4.2869 -3.44 -3.2131 0.44 1.6423 2.3326 3.56 1.13 1.94 3.44 4.7131 5.56 5.7869 8 8 8 8 8 8 15 15 16 17 18 19 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 294 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000D04C19806320682C006008802215210008208002020000888810E8C880D263286B11B84702B64D6118BB807B8D8D28E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxy-3-methoxy-phenyl)methyl]-7-methyl-octanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-hydroxy-3-methoxyphenyl)methyl]-7-methyloctanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-7-methyl-octanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-methyl-N-vanillyl-caprylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H27NO3/c1-13(2)7-5-4-6-8-17(20)18-12-14-9-10-15(19)16(11-14)21-3/h9-11,13,19H,4-8,12H2,1-3H3,(H,18,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VQEONGKQWIFHMN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.19909372 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H27NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 293.19909372 21 0 0 0 0 0 0 0 1 -1