60434846 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 53 54 8 8 8 8 7 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 21 21 23 23 23 24 24 25 25 25 12 18 23 19 24 22 25 6 7 12 8 10 26 9 27 28 13 29 30 11 31 32 33 34 35 14 36 37 15 38 39 40 41 42 43 17 44 17 20 21 45 19 20 22 46 22 47 24 48 49 50 51 52 53 54 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 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 6 5 8 10 26 3 1 15 12 44 17 45 16 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 5.4641 10.6882 10.6882 8.9282 4.5981 3.732 4.5981 2.866 3.732 3.732 3.732 5.4641 2 2.866 6.3301 8.0622 7.1962 9.7942 9.7942 8.9282 8.0622 8.9282 11.5942 11.5942 8.0622 3.732 4.8101 5.2087 2.4675 3.2646 3.52 3.1215 4.352 3.732 3.112 3.9441 4.3426 2.31 1.4631 1.69 2.556 2.3291 3.176 6.3301 7.1962 8.9282 7.5252 12.2051 11.8033 11.8033 12.2051 7.7522 7.5252 8.3722 2.25 1.2847 -0.7847 -1.75 0.75 1.25 -0.25 0.75 -0.75 2.25 -1.75 1.25 1.25 -2.25 0.75 0.75 1.25 0.75 -0.25 1.25 -0.25 -0.75 0.7708 -0.2708 -2.25 0.63 -0.8326 -0.1423 0.2751 0.2751 -0.1674 -0.8577 2.25 2.87 2.25 -2.3326 -1.6423 1.7869 1.56 0.7131 -1.7131 -2.56 -2.7869 0.13 1.87 1.87 -0.56 0.6647 1.3545 -0.8545 -0.1647 -1.7131 -2.56 -2.7869 3 8 8 8 8 8 8 6 16 16 18 18 19 21 10 20 21 19 20 22 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 439 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3800000000000000000000000000000000000000344000000000000000910000001E00000000000C2CE198063206830004008802215210008208002020000888000E88C80D272284B11A863822A5C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-sec-butyl-prop-2-enamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-propenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-<I>N</I>-butan-2-yl-<I>N</I>-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-N-butan-2-yl-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-N-butyl-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-sec-butyl-acrylamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H29NO4/c1-5-7-10-21(15(3)6-2)19(22)9-8-16-13-17(23-4)20-18(14-16)24-11-12-25-20/h8-9,13-15H,5-7,10-12H2,1-4H3/b9-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGZCCKQGMQSDKR-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.20965841 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H29NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN(C(C)CC)C(=O)C=CC1=CC2=C(C(=C1)OC)OCCO2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCN(C(C)CC)C(=O)/C=C/C1=CC2=C(C(=C1)OC)OCCO2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 48 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.20965841 25 1 0 1 1 1 0 0 1 -1