69331612 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 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 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 18 19 19 20 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 30 30 14 18 23 21 24 30 9 14 36 14 15 43 21 22 47 29 59 60 10 11 31 12 32 33 13 34 35 37 38 39 40 41 42 17 19 17 18 21 44 20 20 45 46 24 48 49 25 26 50 51 27 52 28 53 29 54 29 55 56 57 58 2 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 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 8.5991 6.001 6.8671 9.4651 10.3312 9.4651 8.5991 2.5369 10.3312 11.1972 9.4651 11.1972 9.4651 9.4651 8.5991 7.7331 8.5991 6.8671 7.7331 6.8671 7.7331 8.5991 5.135 9.4651 5.135 4.269 4.269 3.403 3.403 10.3312 10.8681 11.8078 11.4092 9.2531 8.8546 10.8681 10.5772 11.1972 11.8172 8.8451 9.4651 10.0851 10.0021 9.136 7.7331 6.3301 9.136 8.3871 7.9885 9.6772 10.0757 5.672 4.269 4.269 2.866 10.6412 10.8681 10.0212 2 2.5369 -2.75 0.75 2.25 4.75 -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 -1.25 0.25 -0.75 5.25 -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 -1.06 1.37 -1.87 0.56 4.7131 5.56 5.7869 -0.94 -1.87 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 18 19 23 23 25 26 27 28 17 19 17 18 20 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 521 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000000000000306000000000000000014000001E00100000000C2CE1980633C682C004008802255250008208002522000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenoxy)-5-(1-ethylpropylcarbamoylamino)-N-(2-methoxyethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenoxy)-N-(2-methoxyethyl)-5-[[oxo-(pentan-3-ylamino)methyl]amino]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenoxy)-<I>N</I>-(2-methoxyethyl)-5-(pentan-3-ylcarbamoylamino)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenoxy)-N-(2-methoxyethyl)-5-(pentan-3-ylcarbamoylamino)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-azanylphenoxy)-N-(2-methoxyethyl)-5-(pentan-3-ylcarbamoylamino)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-aminophenoxy)-5-(1-ethylpropylcarbamoylamino)-N-(2-methoxyethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30N4O4/c1-4-16(5-2)25-22(28)26-17-8-11-20(30-18-9-6-15(23)7-10-18)19(14-17)21(27)24-12-13-29-3/h6-11,14,16H,4-5,12-13,23H2,1-3H3,(H,24,27)(H2,25,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SONGAKLOPQEPJB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.22670545 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)NCCOC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)NC(=O)NC1=CC(=C(C=C1)OC2=CC=C(C=C2)N)C(=O)NCCOC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.22670545 30 0 0 0 0 0 0 0 1 -1