69332955 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 8 8 8 8 8 8 7 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 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 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 19 20 21 21 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 32 32 20 25 18 23 26 32 33 63 33 13 18 42 16 18 47 23 24 52 29 33 59 12 13 34 35 14 36 37 38 39 15 40 41 43 44 45 19 21 19 20 23 46 22 22 48 49 26 50 51 27 28 53 54 30 55 31 56 30 31 57 58 60 61 62 1 1 2 2 1 1 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 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 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 7.7331 10.3312 8.5991 11.1972 2.5369 3.403 12.0632 11.1972 10.3312 4.269 12.9292 12.9292 12.0632 13.7953 13.7953 10.3312 9.4651 11.1972 10.3312 8.5991 9.4651 8.5991 9.4651 10.3312 6.8671 11.1972 6.8671 6.001 5.135 6.001 5.135 12.0632 3.403 13.5398 13.1413 12.3187 12.7172 11.4526 11.8512 14.4058 14.0073 12.6002 13.1753 13.7953 14.4153 10.8681 11.7341 9.4651 8.0622 10.1191 9.7206 10.8681 11.4092 11.8078 7.404 6.001 6.001 4.5981 4.269 12.3732 12.6002 11.7532 2 1.5 -2 3 5.5 -0.5 1 -2 -0.5 3 -0.5 -3.5 -4.5 -3 -5 -6 0 1.5 -1.5 1 1 -0.5 0 2.5 4 1 4.5 0 1.5 0 -0.5 1 6 0 -3.6077 -2.9174 -4.3923 -5.0826 -2.8923 -3.5826 -5.1077 -4.4174 -1.69 -6 -6.62 -6 1.31 -0.19 -1.12 -0.31 4.5826 3.8923 2.69 3.9174 4.6077 -0.31 2.12 -1.12 1.31 -1.12 5.4631 6.31 6.5369 -0.19 8 8 8 8 8 8 8 8 8 8 8 8 16 16 17 17 20 21 25 25 27 28 29 29 19 21 19 20 22 22 27 28 30 31 30 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 612 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000000000000306000000000000000014000001E00100800000C0CE1980633CE82C006008802255258008208002522000888810E6CC98E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)phenoxy]phenyl]carbamic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[2-[(2-methoxyethylamino)-oxomethyl]-4-[[oxo-(pentylamino)methyl]amino]phenoxy]phenyl]carbamic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)phenoxy]phenyl]carbamic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)phenoxy]phenyl]carbamic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[2-(2-methoxyethylcarbamoyl)-4-(pentylcarbamoylamino)phenoxy]phenyl]carbamic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[4-(amylcarbamoylamino)-2-(2-methoxyethylcarbamoyl)phenoxy]phenyl]carbamic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H30N4O6/c1-3-4-5-12-25-22(29)26-17-8-11-20(19(15-17)21(28)24-13-14-32-2)33-18-9-6-16(7-10-18)27-23(30)31/h6-11,15,27H,3-5,12-14H2,1-2H3,(H,24,28)(H,30,31)(H2,25,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJVCCRXUWLLFEK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.21653469 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H30N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCNC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)NC(=O)O)C(=O)NCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCNC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)NC(=O)O)C(=O)NCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.21653469 33 0 0 0 0 0 0 0 1 -1