3899546 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 8 8 8 7 7 6 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 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 24 25 10 11 18 6 12 26 7 18 30 7 10 11 9 10 13 11 14 15 27 28 16 29 17 31 20 21 17 32 33 19 24 34 35 22 36 23 37 25 38 25 39 40 41 42 43 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 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 6.3301 6.3301 5.4641 4.5981 4.5981 5.4641 5.4641 7.1962 7.1962 6.3301 6.3301 4.5981 8.0901 8.0901 3.732 8.9962 8.9962 4.5981 3.732 2.866 3.732 2 2.866 3.732 2 4.0611 5.2087 4.8101 8.0829 4.0611 8.0829 9.5319 9.5319 3.52 3.1215 2.866 4.269 1.4631 2.866 3.112 3.732 4.352 1.4631 1.75 -2.25 -2.75 0.75 -1.25 0.25 -0.75 0.25 -0.75 0.75 -1.25 1.75 0.7847 -1.2847 2.25 0.2708 -0.7708 -2.25 -2.75 1.75 3.25 2.25 3.75 -3.75 3.25 0.44 1.6423 2.3326 1.4046 -0.94 -1.9046 0.5829 -1.0829 -2.1674 -2.8577 1.13 3.56 1.94 4.37 -3.75 -4.37 -3.75 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 13 14 15 15 16 20 21 22 23 9 13 14 16 17 20 21 17 22 23 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000306080000000000000814000001E00100000000C0CC19804320082C000008802A55250008200002400000888818804C80820328095318421086094008889C71989808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(benzylamino)-1,4-dioxo-2-naphthyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1,4-dioxo-3-[(phenylmethyl)amino]-2-naphthalenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(benzylamino)-1,4-dioxonaphthalen-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1,4-bis(oxidanylidene)-3-[(phenylmethyl)amino]naphthalen-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(benzylamino)-1,4-diketo-2-naphthyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18N2O3/c1-2-16(23)22-18-17(21-12-13-8-4-3-5-9-13)19(24)14-10-6-7-11-15(14)20(18)25/h3-11,21H,2,12H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RISWOFCYQCSBHU-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)NCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)NCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 25 0 0 0 0 0 0 0 1 -1