49851385 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 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 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 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 27 27 28 28 29 29 29 30 30 30 31 31 32 33 33 33 18 26 31 32 8 18 49 18 19 50 24 25 29 27 28 32 12 13 14 12 15 16 34 13 15 17 35 14 16 17 36 37 38 39 40 41 42 43 44 45 46 47 48 20 21 22 51 23 52 26 53 26 54 27 55 56 28 57 58 59 60 61 62 30 63 64 31 65 66 67 68 33 69 70 71 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 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 5.405 8.0031 13.1992 3.673 4.539 9.7352 11.4672 3.673 4.5092 2.8368 2.9819 4.5092 2.8368 2.9819 3.673 3.8876 2 4.539 5.405 5.405 6.2711 6.2711 7.1371 10.6012 9.7352 7.1371 11.4672 10.6012 8.8691 8.8691 8.0031 12.3332 12.3332 5.1016 3.3444 2.8478 5.1198 4.7212 2.6247 2.2262 2.6383 2.3885 3.303 4.043 3.5782 4.4127 1.5188 1.8068 3.1361 4.0021 4.8681 6.2711 6.2711 7.674 10.2027 10.9997 9.5231 9.1246 11.6793 12.0778 10.9997 10.2026 8.6571 8.2586 9.0812 9.4797 7.791 7.3925 12.9532 12.3332 11.7132 -2.8199 0.6801 4.6801 -2.8199 -1.3199 3.6801 4.6801 -3.8199 -5.2682 -5.2682 -5.7033 -4.3027 -4.3027 -4.658 -5.571 -6.1801 -5.751 -2.3199 -0.8199 0.1801 -1.3199 0.6801 -0.8199 3.1801 4.6801 0.1801 3.6801 5.1801 3.1801 2.1801 1.6801 5.1801 6.1801 -5.451 -4.9122 -6.3086 -4.4104 -3.7201 -3.7201 -4.4104 -4.142 -4.8376 -6.0685 -6.0685 -6.7174 -6.5097 -5.3601 -6.3401 -2.5099 -1.0099 0.4901 -1.9399 1.3001 -1.1299 2.7052 2.7052 5.2627 4.5724 3.0975 3.7878 5.6551 5.6551 3.7627 3.0724 1.5975 2.2878 2.2627 1.5724 6.1801 6.8001 6.1801 8 8 8 8 8 8 19 19 20 21 22 23 20 21 22 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 656 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1830000000000010000001E00100000000D8CE1900633C683C004008800255250008208002122000888000E6C888C6622C4B19B963828EED613C8E827B0C0C00E00400000000000000080048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adamantyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[3-(4-acetyl-1-piperazinyl)propoxy]phenyl]-3-(1-adamantyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adamantyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[3-(4-acetylpiperazin-1-yl)propoxy]phenyl]-3-(1-adamantyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-[3-(4-ethanoylpiperazin-1-yl)propoxy]phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[3-(4-acetylpiperazino)propoxy]phenyl]-3-(1-adamantyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H38N4O3/c1-19(31)30-10-8-29(9-11-30)7-2-12-33-24-5-3-23(4-6-24)27-25(32)28-26-16-20-13-21(17-26)15-22(14-20)18-26/h3-6,20-22H,2,7-18H2,1H3,(H2,27,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WTFBSDULDVLQPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.29439109 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H38N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)CCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 454.29439109 33 0 0 0 0 0 0 0 1 -1