56932096 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 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 15 16 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 13 16 6 7 10 8 9 11 12 20 38 8 25 26 9 27 28 29 30 31 32 12 13 15 33 34 16 14 17 18 35 36 37 17 19 21 39 22 40 23 41 42 22 43 44 24 45 46 47 2 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 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 6.3301 6.3301 4.5981 2.866 4.5981 3.732 4.5981 2.866 3.732 5.4641 2 5.4641 6.3301 7.1962 2 6.3301 7.1962 8.0901 8.0901 4.5981 8.9962 8.9962 3.732 3.732 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 1.788 1.3894 1.38 2 2.62 4.0611 8.0829 8.0829 5.2087 4.8101 9.5319 9.5319 3.1951 4.269 3.1951 -2 2 -1 -2 1 -0.5 -2 -1 -2.5 -0.5 -2.5 0.5 -1 -0.5 -3.5 1 0.5 -1.0347 1.0347 2 -0.5208 0.5208 2.5 3.5 -0.0251 -0.0251 -2.5826 -1.8923 -0.4174 -1.1077 -2.975 -2.975 -1.9174 -2.6077 -3.5 -4.12 -3.5 0.69 -1.6546 1.6546 1.8923 2.5826 -0.8329 0.8329 2.19 3.81 3.81 8 8 8 8 8 8 14 14 17 18 19 21 17 18 19 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 547 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C4080000000000000810000001E00100000000C0CC19804320083C000008802A45240008200002400000888818800C80860328095319421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(allylamino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethyl-1-piperazinyl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene-1,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(allylamino)-3-(4-ethylpiperazino)-1,4-naphthoquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23N3O2/c1-3-9-20-16-17(22-12-10-21(4-2)11-13-22)19(24)15-8-6-5-7-14(15)18(16)23/h3,5-8,20H,1,4,9-13H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIVLKRJYIVBLIF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.17902698 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NCC=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NCC=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.17902698 24 0 0 0 0 0 0 0 1 -1