69022198 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 8 8 8 7 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 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 22 22 22 23 23 23 11 17 22 19 23 6 7 10 8 9 11 8 24 25 9 26 27 28 29 30 31 12 32 33 13 15 34 14 35 16 36 37 38 17 18 19 20 39 21 21 40 41 42 43 44 45 46 47 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 2 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 13 11 35 14 16 36 3 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 7.1962 10.6603 12.3923 4.5981 6.3301 4.5981 5.4641 5.4641 6.3301 3.732 7.1962 2.866 8.0622 8.9282 2 9.7942 10.6603 9.7942 11.5263 10.6603 11.5263 11.5263 13.2583 4.386 3.9875 5.0656 5.8626 5.8626 5.0656 6.5422 6.9407 3.3335 4.1306 2.866 8.0622 8.9282 1.4631 2 9.2573 10.6603 12.0632 11.8363 12.0632 11.2163 12.9483 13.7953 13.5683 1.25 1.25 0.25 -1.25 -0.25 -0.25 -1.75 0.25 -1.25 -1.75 0.25 -1.25 -0.25 0.25 -1.75 -0.25 0.25 -1.25 -0.25 -1.75 -1.25 1.75 -0.25 0.3326 -0.3577 -2.225 -2.225 0.7249 0.7249 -1.8326 -1.1423 -2.225 -2.225 -0.63 -0.87 0.87 -1.44 -2.37 -1.56 -2.37 -1.56 1.2131 2.06 2.2869 -0.7869 -0.56 0.2869 1 8 8 8 8 8 8 13 16 16 17 18 19 20 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 417 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C4000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888000E88C80D662284311A90302224C6118AA98780C0300E00000100000840000000020000108000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-allylpiperazin-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,3-dimethoxyphenyl)-1-(4-prop-2-enyl-1-piperazinyl)-2-propen-1-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,3-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,3-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,3-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4-allylpiperazino)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H24N2O3/c1-4-10-19-11-13-20(14-12-19)17(21)9-8-15-6-5-7-16(22-2)18(15)23-3/h4-9H,1,10-14H2,2-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QFHOVXXVEHTASS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.17869263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H24N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1OC)C=CC(=O)N2CCN(CC2)CC=C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC1=CC=CC(=C1OC)C=CC(=O)N2CCN(CC2)CC=C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.17869263 23 0 0 0 1 0 1 0 1 -1