731180 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 19 19 19 20 20 21 23 23 7 16 14 23 15 23 22 12 22 40 7 8 13 9 10 17 11 19 11 24 25 18 20 26 27 28 15 18 21 22 29 30 32 33 34 31 35 36 37 21 38 39 41 42 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 4.5981 10.7404 10.7404 6.3301 7.1962 3.732 3.732 2.866 2.866 2 2 8.0622 4.5981 9.7942 9.7942 5.4641 2.866 8.9282 2.866 8.0622 8.9282 6.3301 11.3241 1.4631 1.4631 4.9081 5.135 4.2881 5.8626 5.0656 8.9282 3.486 2.866 2.246 2.246 2.866 3.486 7.5252 8.9282 7.1962 11.7849 11.7849 -0.75 -0.4453 -2.0547 -1.75 -0.25 0.75 -0.25 1.25 -0.75 0.75 -0.25 -0.75 1.25 -0.75 -1.75 -0.25 2.25 -0.25 -1.75 -1.75 -2.25 -0.75 -1.25 1.06 -0.56 0.7131 1.56 1.7869 0.2249 0.2249 0.37 2.25 2.87 2.25 -1.75 -2.37 -1.75 -2.06 -2.87 0.37 -1.6647 -0.8353 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 10 12 12 14 14 15 20 7 8 9 10 11 11 18 20 15 18 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 416 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000120000000306000000000000048014000001E00100000000C0CA1980332CE82C0040088022552500282080021220008880046EC881F2622C4B19FA7382AE6D419DEE807B0D0F30EC0400302001840008080060400308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(1,3-benzodioxol-5-yl)-2-(2,3,6-trimethylphenoxy)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19NO4/c1-11-4-5-12(2)18(13(11)3)21-9-17(20)19-14-6-7-15-16(8-14)23-10-22-15/h4-8H,9-10H2,1-3H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CTDQNKUWGAPMSU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.13140809 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=C(C=C1)C)OCC(=O)NC2=CC3=C(C=C2)OCO3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=C(C=C1)C)OCC(=O)NC2=CC3=C(C=C2)OCO3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 56.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.13140809 23 0 0 0 0 0 0 0 1 -1