70550595 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 8 8 8 7 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 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 16 17 18 18 18 19 19 19 7 15 18 16 19 5 6 7 8 20 21 9 22 23 11 24 25 26 27 28 29 12 13 14 12 30 31 16 32 15 33 17 17 34 35 36 37 38 39 40 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 11 7 30 12 31 10 2 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 3.732 2 5.4641 5.4641 5.4641 6.3301 4.5981 6.3301 7.1962 3.732 4.5981 3.732 4.5981 2.866 2.866 4.5981 3.732 2 5.4641 5.252 4.8535 5.9316 6.7287 6.6401 6.8671 6.0201 7.5062 7.7331 6.8862 5.135 3.1951 5.135 2.3291 3.732 1.38 2 2.62 4.8441 5.4641 6.0841 2.25 -2.75 -2.75 2.25 3.25 1.75 1.75 3.75 2.25 -0.75 0.75 0.25 -1.25 -1.25 -2.25 -2.25 -2.75 -3.75 -3.75 3.8326 3.1423 1.275 1.275 3.2131 4.06 4.2869 1.7131 2.56 2.7869 0.44 0.56 -0.94 -0.94 -3.37 -3.75 -4.37 -3.75 -3.75 -4.37 -3.75 8 8 8 8 8 8 10 10 13 14 15 16 13 14 16 15 17 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 288 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 0 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 00000371E0723000000000000000000000000000000000000000300000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E08C80C272284311A80302025C61588A98780E01C0E00000108000000000000021000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,5-dimethoxyphenyl)-N,N-diethyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,5-dimethoxyphenyl)-N,N-diethyl-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-3-(3,5-dimethoxyphenyl)-<I>N</I>,<I>N</I>-diethylprop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,5-dimethoxyphenyl)-N,N-diethylprop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,5-dimethoxyphenyl)-N,N-diethyl-prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,5-dimethoxyphenyl)-N,N-diethyl-acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H21NO3/c1-5-16(6-2)15(17)8-7-12-9-13(18-3)11-14(10-12)19-4/h7-11H,5-6H2,1-4H3/b8-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TVDRBETVZNOFQU-BQYQJAHWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.15214353 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H21NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)C=CC1=CC(=CC(=C1)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)C(=O)/C=C/C1=CC(=CC(=C1)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 38.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 263.15214353 19 0 0 0 1 1 0 0 1 -1