55876759 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 8 7 7 6 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 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 22 22 23 24 25 25 26 26 27 11 24 27 19 8 11 32 19 21 45 7 11 28 29 10 15 9 30 31 12 14 17 20 13 33 16 19 18 34 22 35 18 36 23 37 38 39 40 41 24 42 43 23 44 46 25 26 47 27 48 49 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 3.732 9.8418 6.3301 5.4641 8.0622 4.5981 3.732 5.4641 6.3301 2.866 4.5981 6.3301 7.1962 7.1962 3.732 8.0622 2 8.0622 7.1962 2.866 8.0622 2.866 2 8.9282 9.0327 10.0109 10.5109 4.8101 5.2087 5.252 4.8535 6.001 5.7932 7.1962 4.269 8.5991 1.4631 8.5991 3.486 2.866 2.246 7.8501 7.4516 2.866 8.5991 1.4631 8.572 10.2631 11.1275 -1.8512 3.742 2.6488 -1.8512 2.6488 -3.3512 -3.8512 -0.8512 -0.3512 -3.3512 -2.3512 0.6488 1.1488 -0.8512 -4.8512 0.6488 -3.8512 -0.3512 2.1488 -2.3512 3.6488 -5.3512 -4.8512 4.1488 5.1433 5.3512 4.4852 -3.9338 -3.2436 -0.2686 -0.9589 -2.1612 0.9588 -1.4712 -5.1612 0.9588 -3.5412 -0.6612 -2.3512 -1.7312 -2.3512 4.2314 3.5411 -5.9712 2.3388 -5.1612 5.5582 5.9176 4.4204 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 9 10 12 13 14 15 16 17 22 24 25 26 24 27 10 15 12 14 17 13 16 18 22 18 23 23 25 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 496 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000000012000000030600000000000000001D000001E00100000000C04E19806320482C004408802A95290008208002420000888818E0CC80E263284B53B873928E4D61198A9879899C28E80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furylmethyl)-3-[[[2-(o-tolyl)acetyl]amino]methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furanylmethyl)-3-[[[2-(2-methylphenyl)-1-oxoethyl]amino]methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(furan-2-ylmethyl)-3-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-3-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(furan-2-ylmethyl)-3-[[2-(2-methylphenyl)ethanoylamino]methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-furfuryl)-3-[[[2-(o-tolyl)acetyl]amino]methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22N2O3/c1-16-6-2-3-8-18(16)13-21(25)23-14-17-7-4-9-19(12-17)22(26)24-15-20-10-5-11-27-20/h2-12H,13-15H2,1H3,(H,23,25)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IMIJKMPTYKRRHJ-UHFFFAOYSA-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 2021.05.07 362.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CC(=O)NCC2=CC(=CC=C2)C(=O)NCC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1CC(=O)NCC2=CC(=CC=C2)C(=O)NCC3=CC=CO3 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 2021.05.07 362.16304257 27 0 0 0 0 0 0 0 1 -1