10758608 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 21 22 22 23 23 24 16 19 6 7 10 8 9 13 12 14 42 8 25 26 9 27 28 29 30 31 32 11 33 34 12 35 36 37 38 39 40 41 15 16 19 20 17 18 21 19 22 43 44 45 23 46 24 47 24 48 49 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 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 49 9.7942 9.7942 4.5981 2.866 8.0622 3.732 4.5981 2.866 3.732 5.4641 6.3301 7.1962 2 8.9282 8.9282 9.7942 10.6603 10.6603 9.7942 8.0622 11.5542 11.5542 12.4603 12.4603 4.1306 3.3335 4.8101 5.2087 2.654 2.2554 3.3335 4.1306 5.8626 5.0656 5.9316 6.7287 7.5947 6.7976 1.69 1.4631 2.31 8.0622 8.3722 7.5252 7.7522 11.547 11.547 12.996 12.996 -1.75 2.25 -0.75 -1.75 -0.75 -0.25 -1.75 -0.75 -2.25 -0.25 -0.75 -0.25 -2.25 -0.25 0.75 -0.75 -0.25 0.75 1.25 1.25 -0.7847 1.2847 -0.2708 0.7708 0.2249 0.2249 -2.3326 -1.6423 -0.1674 -0.8577 -2.725 -2.725 0.2249 0.2249 -1.225 -1.225 0.2249 0.2249 -1.7131 -2.56 -2.7869 -1.37 1.7869 1.56 0.7131 -1.4046 1.9046 -0.5829 1.0829 8 8 8 8 8 8 17 17 18 21 22 23 18 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C4080000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002400000888818800C808603280D5319421002090008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[3-(4-methylpiperazin-1-yl)propylamino]naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[3-(4-methyl-1-piperazinyl)propylamino]naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[3-(4-methylpiperazin-1-yl)propylamino]naphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[3-(4-methylpiperazin-1-yl)propylamino]naphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[3-(4-methylpiperazin-1-yl)propylamino]naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methyl-3-[3-(4-methylpiperazino)propylamino]-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H25N3O2/c1-14-17(19(24)16-7-4-3-6-15(16)18(14)23)20-8-5-9-22-12-10-21(2)11-13-22/h3-4,6-7,20H,5,8-13H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VTUISZUSHSMSMR-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 2021.05.07 327.19467705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H25N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCN3CCN(CC3)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=O)C2=CC=CC=C2C1=O)NCCCN3CCN(CC3)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.19467705 24 0 0 0 0 0 0 0 1 -1