46760508 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 55 56 57 58 59 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 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 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 13 13 14 15 16 16 17 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 29 29 30 30 31 16 19 12 20 12 25 26 11 20 44 7 8 32 33 9 10 12 34 35 14 36 15 37 14 15 16 18 38 39 40 41 42 43 19 20 21 23 24 22 27 45 28 46 29 47 30 48 49 50 51 52 53 54 28 55 56 31 57 31 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 6.3301 8.9282 7.1962 10.6603 8.9282 8.9282 8.9282 9.7942 9.7942 8.0622 8.9282 9.7942 4.5981 9.7942 8.0622 5.4641 8.0622 3.732 7.1962 8.0622 8.9282 7.1962 2.866 3.732 10.6603 11.5263 8.9282 8.0622 2 2.866 2 8.7162 8.3176 10.0063 10.4048 10.3312 7.5252 4.9966 4.1996 10.3312 7.5252 5.0656 5.8626 9.4651 9.4651 6.6592 2.866 4.269 11.2803 10.6603 10.0403 11.2163 12.0632 11.8363 9.4651 8.0622 1.4631 2.866 1.4631 -3.25 4.25 -1.75 4.25 -1.75 2.25 1.25 2.75 0.75 0.75 -0.75 3.75 -3.25 -0.25 -0.25 -3.75 -3.25 -3.75 -3.75 -2.25 -3.75 -4.75 -3.25 -4.75 5.25 3.75 -4.75 -5.25 -3.75 -5.25 -4.75 2.8326 2.1423 2.1674 2.8577 1.06 1.06 -2.775 -2.775 -0.56 -0.56 -4.225 -4.225 -2.06 -3.44 -5.06 -2.63 -5.06 5.25 5.87 5.25 3.2131 3.44 4.2869 -5.06 -5.87 -3.44 -5.87 -5.06 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 10 11 11 17 17 18 18 19 21 22 23 24 27 29 30 9 10 14 15 14 15 19 21 23 24 22 27 28 29 30 28 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000000000000003060C0000000000000015000001E00100000000C0CA1980632C683C004008802255250008208002522000888010E6CC80C2636C4B59B863968E6F611C8E98798C8A08E08000000000800001000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-(dimethylamino)-3-oxo-propyl]phenyl]-2-(2-phenylethoxy)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-(2-phenylethoxy)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-(2-phenylethoxy)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-(2-phenylethoxy)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-(dimethylamino)-3-oxidanylidene-propyl]phenyl]-2-(2-phenylethoxy)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[3-(dimethylamino)-3-keto-propyl]phenyl]-2-phenethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H28N2O3/c1-28(2)25(29)17-14-21-12-15-22(16-13-21)27-26(30)23-10-6-7-11-24(23)31-19-18-20-8-4-3-5-9-20/h3-13,15-16H,14,17-19H2,1-2H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PFUKSQNYSCVKRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.20999276 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H28N2O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=O)CCC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCCC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C(=O)CCC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2OCCC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.20999276 31 0 0 0 0 0 0 0 1 -1