69332953 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 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 18 19 20 21 21 22 24 24 24 25 25 26 26 27 27 28 28 29 29 30 31 32 32 32 16 20 25 23 26 32 33 63 33 11 16 39 16 17 46 23 24 50 29 33 59 12 13 34 14 35 36 15 37 38 40 41 42 43 44 45 19 21 19 20 23 47 22 22 48 49 26 51 52 27 28 53 54 30 55 31 56 30 31 57 58 60 61 62 2 1 1 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 10.3312 7.7331 8.5991 11.1972 2.5369 3.403 12.0632 11.1972 10.3312 4.269 12.0632 12.9292 11.1972 12.9292 11.1972 11.1972 10.3312 9.4651 10.3312 8.5991 9.4651 8.5991 9.4651 10.3312 6.8671 11.1972 6.001 6.8671 5.135 5.135 6.001 12.0632 3.403 12.6002 13.5398 13.1413 10.9851 10.5866 12.6002 12.3092 12.9292 13.5492 10.5772 11.1972 11.8172 11.7341 10.8681 9.4651 8.0622 10.8681 10.1191 9.7206 11.4092 11.8078 6.001 7.404 4.5981 6.001 4.269 12.3732 12.6002 11.7532 2 -2.75 0.75 2.25 4.75 -1.25 0.25 -2.75 -1.25 2.25 -1.25 -3.75 -4.25 -4.25 -5.25 -5.25 -2.25 -0.75 0.75 0.25 0.25 -1.25 -0.75 1.75 3.25 0.25 3.75 0.75 -0.75 -0.75 0.25 -1.25 5.25 -0.75 -3.44 -4.3577 -3.6674 -3.6674 -4.3577 -2.44 -5.25 -5.87 -5.25 -5.25 -5.87 -5.25 -0.94 0.56 -1.87 -1.06 1.94 3.8326 3.1423 3.1674 3.8577 1.37 -1.06 0.56 -1.87 -1.87 4.7131 5.56 5.7869 -0.94 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 20 21 25 25 27 28 29 29 19 21 19 20 22 22 27 28 30 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 622 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB800000000000000000000000000000000000000306000000000000000014000001E00100800000C2CE1980633CE82C006008802255258008208002522000888810E6CC98E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[4-(1-ethylpropylcarbamoylamino)-2-(2-methoxyethylcarbamoyl)phenoxy]phenyl]carbamic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-[(2-methoxyethylamino)-oxomethyl]-4-[[oxo-(pentan-3-ylamino)methyl]amino]phenoxy]phenyl]carbamic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-(2-methoxyethylcarbamoyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]carbamic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-(2-methoxyethylcarbamoyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]carbamic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[2-(2-methoxyethylcarbamoyl)-4-(pentan-3-ylcarbamoylamino)phenoxy]phenyl]carbamic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [4-[4-(1-ethylpropylcarbamoylamino)-2-(2-methoxyethylcarbamoyl)phenoxy]phenyl]carbamic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H30N4O6/c1-4-15(5-2)25-22(29)26-17-8-11-20(19(14-17)21(28)24-12-13-32-3)33-18-9-6-16(7-10-18)27-23(30)31/h6-11,14-15,27H,4-5,12-13H2,1-3H3,(H,24,28)(H,30,31)(H2,25,26,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WPGGUBNJBFFGBU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 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 2019.06.18 C23H30N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)NC(=O)O)C(=O)NCCOC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)NC(=O)O)C(=O)NCCOC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 138 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