69248292 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 8 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 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 25 26 26 14 17 14 15 20 26 22 26 8 9 12 10 11 14 10 27 28 11 29 30 31 32 33 34 13 35 36 15 37 38 16 18 39 23 40 41 19 42 21 24 21 22 43 25 45 46 47 25 44 48 49 50 1 1 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 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 16 15 39 18 19 42 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 3.732 4.5981 9.7942 15.0706 15.0706 7.1962 5.4641 7.1962 6.3301 6.3301 5.4641 8.0622 8.9282 4.5981 9.7942 10.6603 2.866 11.5263 12.3923 14.1244 13.2583 14.1244 2 12.3923 13.2583 15.6542 7.4082 7.8067 6.7287 5.9316 5.9316 6.7287 5.252 4.8535 8.4607 7.6636 8.5297 9.3267 10.6603 2.4675 3.2646 11.5263 13.2583 11.8554 2.31 1.4631 1.69 13.2583 16.1151 16.1151 -0.5 -2 2 0.8047 -0.8047 0.5 -0.5 -0.5 1 -1 0.5 1 0.5 -1 1 0.5 -1 1 0.5 0.5 1 -0.5 -0.5 -0.5 -1 0 -1.0826 -0.3923 1.475 1.475 -1.475 -1.475 1.0826 0.3923 1.475 1.475 0.0251 0.0251 -0.12 -1.475 -1.475 1.62 1.62 -0.81 0.0369 -0.19 -1.0369 -1.62 -0.4147 0.4147 1 8 8 8 8 8 8 16 19 19 20 20 22 24 18 21 24 21 22 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 516 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C4000000000000048010000001E00000000000C04E19807320E830004008802A05218000208002020000888010E88C81D662A84B11ABC302224C6118EA98780C0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxo-pent-4-enyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(1,3-benzodioxol-5-yl)-3-oxopent-4-enyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxopent-4-enyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxopent-4-enyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[5-(1,3-benzodioxol-5-yl)-3-oxidanylidene-pent-4-enyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(1,3-benzodioxol-5-yl)-3-keto-pent-4-enyl]piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H24N2O5/c1-2-24-19(23)21-11-9-20(10-12-21)8-7-16(22)5-3-15-4-6-17-18(13-15)26-14-25-17/h3-6,13H,2,7-12,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YUDHDYDHKNDGQF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.16852187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H24N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)CCC(=O)C=CC2=CC3=C(C=C2)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 360.16852187 26 0 0 0 1 0 1 0 1 -1