53454783 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 50 51 52 53 54 8 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 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 5 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 20 21 21 22 22 22 23 23 24 25 26 26 27 27 27 28 11 12 14 18 28 17 8 9 10 29 13 14 42 15 17 43 11 30 31 12 32 33 13 34 35 36 37 38 39 40 41 15 16 18 44 19 23 20 21 24 45 25 46 24 25 27 26 47 48 49 28 50 51 52 53 54 1 1 2 1 1 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 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 15 7 14 16 18 44 3 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 50 51 52 53 54 9.0622 4.5981 3.675 2 8.0622 5.4641 3.732 7.5622 9.0622 7.1962 8.0622 9.5622 6.3301 4.5981 3.732 2.866 2.866 2.866 2.866 3.732 2 2.866 2.057 3.732 2 2.366 2.866 3.366 8.0622 7.0872 7.0872 8.9545 9.6448 6.7976 7.5947 8.1698 7.4796 10.0371 10.0371 6.7287 5.9316 5.4641 4.269 2.3291 4.269 1.4631 1.4674 4.269 1.4631 2.0016 2.246 2.866 3.486 3.7304 3.4626 2.7306 3.3184 0.2306 1.7306 1.2306 0.2306 2.5966 1.7306 1.2306 3.4626 2.5966 1.7306 1.7306 1.2306 1.7306 -0.2694 2.7306 -1.2694 -1.7694 -1.7694 -3.2694 3.3184 -2.7694 -2.7694 4.2694 -4.2694 4.2694 0.7306 2.9951 2.1981 1.12 1.5185 0.7556 0.7556 4.0732 3.6747 2.1981 2.9951 2.2055 2.2055 0.6106 -0.0794 1.4206 -1.4594 -1.4594 3.1268 -3.0794 -3.0794 4.771 -4.2694 -4.8894 -4.2694 4.771 8 8 1 8 8 8 8 8 8 8 8 8 3 3 15 18 19 19 20 21 22 22 23 26 18 28 16 23 20 21 24 25 24 25 26 28 1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 552 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001200000003C400000000000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422000888818E0CC80E663284B53B973928E4D61198A9C79888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-furyl)-1-(2-morpholin-4-ium-4-ylethylcarbamoyl)vinyl]-4-methyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(2-furanyl)-3-[2-(4-morpholin-4-iumyl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(furan-2-yl)-3-(2-morpholin-4-ium-4-ylethylamino)-3-oxidanylidene-prop-1-en-2-yl]-4-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(2-furyl)-1-(2-morpholin-4-ium-4-ylethylcarbamoyl)vinyl]-4-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N3O4/c1-16-4-6-17(7-5-16)20(25)23-19(15-18-3-2-12-28-18)21(26)22-8-9-24-10-13-27-14-11-24/h2-7,12,15H,8-11,13-14H2,1H3,(H,22,26)(H,23,25)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USBSUIGFIXPBPL-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.19233132 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N3O4+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC[NH+]3CCOCC3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCC[NH+]3CCOCC3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.19233132 28 0 0 0 1 0 1 0 1 -1