2833925 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 20 20 20 12 15 5 6 10 11 20 31 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 12 15 13 14 16 15 17 18 32 19 33 19 34 35 36 37 38 2 2 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 2 1 2 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 5.4641 5.4641 3.732 3.732 2.866 3.732 2 2.866 2 4.5981 4.5981 5.4641 6.3301 6.3301 5.4641 7.2241 7.2241 8.1301 8.1301 3.732 3.2646 2.4675 3.9441 4.3426 1.788 1.3894 2.4675 3.2646 1.3894 1.788 3.1951 7.2169 7.2169 8.6659 8.6659 4.352 3.732 3.112 -1.75 2.25 -0.75 1.25 -0.25 -1.75 -0.75 -2.25 -1.75 -0.25 0.75 -0.75 -0.25 0.75 1.25 -0.7847 1.2847 -0.2708 0.7708 2.25 0.2249 0.2249 -2.3326 -1.6423 -0.1674 -0.8577 -2.725 -2.725 -1.6423 -2.3326 0.94 -1.4046 1.9046 -0.5829 1.0829 2.25 2.87 2.25 8 8 8 8 8 8 13 13 14 16 17 18 14 16 17 18 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C4080000000000000810000001E00100000000C0CC19804320083C000008802A45240000200002400000888818800C80820328095318421002080008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylamino)-3-(1-piperidyl)naphthalene-1,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylamino)-3-(1-piperidinyl)naphthalene-1,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylamino)-3-piperidin-1-ylnaphthalene-1,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylamino)-3-piperidin-1-ylnaphthalene-1,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylamino)-3-piperidin-1-yl-naphthalene-1,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(methylamino)-3-piperidino-1,4-naphthoquinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H18N2O2/c1-17-13-14(18-9-5-2-6-10-18)16(20)12-8-4-3-7-11(12)15(13)19/h3-4,7-8,17H,2,5-6,9-10H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VKUOYQULCIFWGT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CNC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCCCC3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.136827821 20 0 0 0 0 0 0 0 1 -1