53586828 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 8 8 8 8 7 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 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 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 23 23 23 24 24 24 25 25 25 13 20 23 21 24 22 25 7 9 12 10 11 13 8 26 27 10 28 29 11 30 31 32 33 34 35 14 36 37 15 38 39 40 16 41 17 42 18 19 21 43 20 44 22 22 45 46 47 48 49 50 51 52 53 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 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 15 13 41 16 42 17 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 8.0622 4.5981 2.866 2.866 7.6962 7.1962 6.6962 6.0727 8.3196 6.2952 8.0971 8.13 7.1962 7.5667 6.3301 6.3301 5.4641 4.5981 5.4641 4.5981 3.732 3.732 5.4641 2 2.866 6.8341 6.1376 5.6861 5.5141 8.8782 8.7062 5.6752 6.1572 8.2351 8.7171 8.6334 8.5739 8.079 7.2175 7.0544 5.7932 6.8671 4.5981 6.001 5.1541 6.001 5.7741 1.69 1.4631 2.31 2.246 2.866 3.486 -0.4589 -4.4589 -1.4589 -3.4589 3.2317 1.0411 3.2317 2.4499 2.4499 1.475 1.475 4.1327 0.0411 4.9589 -0.4589 -1.4589 -1.9589 -1.4589 -2.9589 -3.4589 -1.9589 -2.9589 -4.9589 -1.9589 -4.4589 3.8362 3.5007 2.9346 2.1809 2.1809 2.9346 1.475 0.8705 0.8705 1.475 3.7708 4.5656 5.3082 5.4712 4.6097 -0.1489 -1.7689 -0.8389 -3.2689 -5.4959 -5.2689 -4.422 -1.422 -2.2689 -2.4959 -4.4589 -5.0789 -4.4589 8 8 8 8 8 8 17 17 18 19 20 21 18 19 21 20 22 22 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 429 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000300000000580000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D672284711A94302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-1-(4-ethyl-1,4-diazepan-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H28N2O4/c1-5-20-9-6-10-21(12-11-20)18(22)8-7-15-13-16(23-2)19(25-4)17(14-15)24-3/h7-8,13-14H,5-6,9-12H2,1-4H3/b8-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HYYLGHFDTMWWPV-BQYQJAHWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.20490738 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H28N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCCN(CC1)C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCCN(CC1)C(=O)/C=C/C2=CC(=C(C(=C2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 51.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.20490738 25 0 0 0 1 1 0 0 1 -1