56951839 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 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 16 17 18 19 19 20 20 21 21 21 22 23 23 24 25 25 25 14 17 22 7 8 11 9 10 12 13 21 22 9 26 27 10 28 29 30 31 32 33 13 14 16 34 35 17 15 18 19 36 37 38 18 20 23 39 24 40 41 42 43 25 24 44 45 46 47 48 2 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 1 2 1 1 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 48 6.3301 6.3301 5.4641 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 3.732 4.5981 8.9962 8.9962 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 8.0829 8.0829 3.422 3.1951 4.042 9.5319 9.5319 4.042 3.1951 3.422 -1.5 2.5 3 -0.5 -1.5 1.5 -0 -1.5 -0.5 -2 -0 -2 1 -0.5 -0 -3 1.5 1 -0.5347 1.5347 1 2.5 -0.0208 1.0208 3 0.4749 0.4749 -2.0826 -1.3923 0.0826 -0.6077 -2.475 -2.475 -1.4174 -2.1077 -3 -3.62 -3 -1.1546 2.1546 1.5369 0.69 0.4631 -0.3329 1.3329 3.5369 3.31 2.4631 8 8 8 8 8 8 15 15 18 19 20 23 18 19 20 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 605 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003C4080000000000000810000001E00000000000C0CC198043200830000008802A55250000200002400000888018800C80860328095319421002086008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxo-2-naphthyl]-N-methyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-ethyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]-N-methylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-<I>N</I>-methylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]-N-methylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-ethylpiperazin-1-yl)-1,4-bis(oxidanylidene)naphthalen-2-yl]-N-methyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-(4-ethylpiperazino)-1,4-diketo-2-naphthyl]-N-methyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23N3O3/c1-4-21-9-11-22(12-10-21)17-16(20(3)13(2)23)18(24)14-7-5-6-8-15(14)19(17)25/h5-8H,4,9-12H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MHHFMIJWTILWAQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.17394160 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)N(C)C(=O)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)N(C)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 60.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.17394160 25 0 0 0 0 0 0 0 1 -1