54356672 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 55 56 57 58 59 60 61 8 8 8 8 8 7 7 7 6 6 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 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 28 28 28 29 29 29 30 30 30 14 15 25 28 26 29 27 30 9 10 13 11 12 14 15 17 18 11 31 32 12 33 34 35 36 37 38 15 39 40 16 19 41 42 43 44 45 46 47 20 48 21 49 22 50 23 24 26 51 25 52 27 27 53 54 55 56 57 58 59 60 61 2 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 2 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 16 14 41 19 20 48 3 1 20 19 49 21 22 50 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 8.0622 4.5981 7.1962 10.6603 8.9282 4.5981 6.3301 2.866 5.4641 4.5981 6.3301 5.4641 3.732 7.1962 3.732 7.1962 2.866 2 8.0622 8.0622 8.9282 8.9282 9.7942 8.0622 8.0622 9.7942 8.9282 6.3301 11.5263 9.7942 5.0656 5.8626 4.386 3.9875 6.5422 6.9407 5.8626 5.0656 3.52 3.1215 6.6592 2.246 2.866 3.486 2.31 1.4631 1.69 8.5991 7.5252 9.4651 10.3312 7.5252 6.0201 5.7932 6.6401 11.2163 12.0632 11.8363 10.1042 10.3312 9.4842 -2 -5 4.5 4.5 5.5 -3 -2 -5 -3.5 -2 -3 -1.5 -3.5 -1.5 -4.5 -0.5 -6 -4.5 -0 1 1.5 2.5 3 3 4 4 4.5 4 4 6 -3.975 -3.975 -1.4174 -2.1077 -3.5826 -2.8923 -1.025 -1.025 -2.9174 -3.6077 -0.19 -6 -6.62 -6 -3.9631 -4.19 -5.0369 -0.31 1.31 1.19 2.69 2.69 4.5369 3.69 3.4631 3.4631 3.69 4.5369 5.4631 6.31 6.5369 1 1 8 8 8 8 8 8 16 20 22 22 23 24 25 26 19 21 23 24 26 25 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000000000000003C4000000000000000010000001E00000000000C04C198063206830004008802215210008208002020000888008E88C80D672284313A90302225C6158AA98780E01C0E20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[4-[1-oxo-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienyl]-1-piperazinyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>,<I>N</I>-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethyl-2-[4-[5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazino]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H31N3O5/c1-23(2)21(27)16-24-10-12-25(13-11-24)20(26)9-7-6-8-17-14-18(28-3)22(30-5)19(15-17)29-4/h6-9,14-15H,10-13,16H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UJOVUQOPSYVJOQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.22637110 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H31N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=O)CN1CCN(CC1)C(=O)C=CC=CC2=CC(=C(C(=C2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 417.22637110 30 0 0 0 2 0 2 0 1 -1