69825665 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 60 61 62 63 64 65 66 67 68 69 70 71 72 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 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 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 30 31 33 33 33 34 34 35 35 36 36 37 37 38 38 39 8 10 19 33 12 32 11 12 15 18 32 57 32 34 67 13 14 40 10 12 16 17 19 41 42 21 23 22 24 25 43 44 18 45 20 46 20 47 48 49 26 50 27 51 28 52 29 53 54 55 56 30 58 31 59 30 60 31 61 62 63 64 65 66 35 36 37 68 38 69 39 70 39 71 72 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 60 61 62 63 64 65 66 67 68 69 70 71 72 5.4641 8.9282 6.3301 8.0622 8.0622 8.9282 9.7942 4.5981 7.1962 6.3301 8.0622 7.1962 3.732 4.5981 8.9282 8.0622 6.3301 8.0622 8.9282 7.1962 3.732 5.4641 2.866 3.732 9.7942 2.866 5.4641 2 3.732 2 4.5981 8.9282 9.7942 9.7942 10.6603 8.9282 10.6603 8.9282 9.7942 4.5981 7.8501 7.4516 8.5297 9.3267 8.5991 5.7932 9.1403 9.5388 7.1962 4.269 6.001 2.866 3.1951 10.1042 10.3312 9.4842 9.4651 2.866 6.001 1.4631 3.1951 1.4631 4.5981 10.1042 10.3312 9.4842 10.3312 11.1972 8.3913 11.1972 8.3913 9.7942 1 5 2.5 -2.5 2.5 -1 -2.5 0.5 1 0.5 3.5 2 1 -0.5 2 0.5 -0.5 -0.5 4 -1 2 -1 0.5 -1 2.5 2.5 -2 1 -2 2 -2.5 -2 5.5 -3.5 -4 -4 -5 -5 -5.5 1.12 4.0826 3.3923 1.525 1.525 0.81 -0.81 3.4174 4.1077 -1.62 2.31 -0.69 -0.12 -0.69 1.9631 2.81 3.0369 -0.69 3.12 -2.31 0.69 -2.31 2.31 -3.12 4.9631 5.81 6.0369 -2.19 -3.69 -3.69 -5.31 -5.31 -6.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 13 13 14 14 16 17 18 21 22 23 24 26 27 28 29 34 34 35 36 37 38 10 16 17 21 23 22 24 18 20 20 26 27 28 29 30 31 30 31 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 713 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000000000000000000000000000000000000003060C1800000000000015400001E00100000000C1CE1980633C683C004008802255250008208002522000888010E6CC88E2636C4B59B873968EEF613D8E9A7BCC8E08E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxy-N-ethyl-N-(2-methoxyethyl)-5-(phenylcarbamoylamino)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[anilino(oxo)methyl]amino]-2-(diphenylmethyl)oxy-N-ethyl-N-(2-methoxyethyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxy-<I>N</I>-ethyl-<I>N</I>-(2-methoxyethyl)-5-(phenylcarbamoylamino)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxy-N-ethyl-N-(2-methoxyethyl)-5-(phenylcarbamoylamino)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(diphenylmethyl)oxy-N-ethyl-N-(2-methoxyethyl)-5-(phenylcarbamoylamino)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-benzhydryloxy-N-ethyl-N-(2-methoxyethyl)-5-(phenylcarbamoylamino)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H33N3O4/c1-3-35(21-22-38-2)31(36)28-23-27(34-32(37)33-26-17-11-6-12-18-26)19-20-29(28)39-30(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4-20,23,30H,3,21-22H2,1-2H3,(H2,33,34,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UGNMCDBZGQLZSC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.24710654 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H33N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCOC)C(=O)C1=C(C=CC(=C1)NC(=O)NC2=CC=CC=C2)OC(C3=CC=CC=C3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CCOC)C(=O)C1=C(C=CC(=C1)NC(=O)NC2=CC=CC=C2)OC(C3=CC=CC=C3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 523.24710654 39 0 0 0 0 0 0 0 1 -1