33731271 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 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 11 11 11 12 12 14 14 15 15 16 16 17 18 18 18 19 19 20 21 21 22 22 23 17 23 10 13 6 10 25 9 13 32 7 8 24 26 27 28 29 30 31 10 14 12 13 15 16 18 17 33 19 34 20 35 21 36 37 38 20 39 40 22 41 23 42 43 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 9 5 10 14 33 17 2 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 7.2266 3.134 3.134 3.5 4.866 2.5 2 2 4.866 4 4 3.134 4 5.732 4.866 3.134 6.232 2.268 4.866 4 5.8253 6.5685 7.4345 2.81 3.81 2.5369 1.69 1.4631 1.4631 1.69 2.5369 5.403 6.269 5.403 2.597 2.578 1.731 1.958 5.403 4 5.2189 6.5037 8.0009 2.2462 0.7756 -0.2244 2.1417 -0.2244 2.1417 3.0077 1.2756 0.7756 1.2756 -1.7244 -2.2244 -0.7244 1.2756 -2.2244 -3.2244 2.1417 -1.7244 -3.2244 -3.7244 3.0552 3.7244 3.2244 2.6786 2.6786 3.3177 3.5446 2.6977 1.5856 0.7387 0.9656 -0.5344 0.9656 -1.9144 -3.5344 -1.1874 -1.4144 -2.2613 -3.5344 -4.3444 3.1841 4.341 3.4765 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 15 16 17 19 21 22 17 23 12 15 16 19 20 21 20 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07B300000000000000000000000000000012000000030000000000000000001C000001E00100000000C2CE19806320482C004408802AD52D0008208002422000888818E0CC80C663284B53B963928E4D61188A9C79888808E80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-2-(2-furyl)-1-(isopropylcarbamoyl)vinyl]-2-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(2-furanyl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>E</I>)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-1-(furan-2-yl)-3-oxidanylidene-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(E)-2-(2-furyl)-1-(isopropylcarbamoyl)vinyl]-2-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20N2O3/c1-12(2)19-18(22)16(11-14-8-6-10-23-14)20-17(21)15-9-5-4-7-13(15)3/h4-12H,1-3H3,(H,19,22)(H,20,21)/b16-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DPYIPTKRLRJAGJ-LFIBNONCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.14739250 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(=O)NC(=CC2=CC=CO2)C(=O)NC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C(=O)N/C(=C/C2=CC=CO2)/C(=O)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 312.14739250 23 0 0 0 1 1 0 0 1 -1