49851277 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 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 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 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 17 23 31 7 17 47 17 18 48 24 25 26 27 28 65 11 12 13 11 14 15 32 12 14 16 33 13 15 16 34 35 36 37 38 39 40 41 42 43 44 45 46 19 20 21 49 22 50 23 51 23 52 27 53 54 28 55 56 29 57 58 59 60 61 62 30 63 64 31 66 67 68 69 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 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 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 5.405 8.0031 3.673 4.539 9.7352 9.7351 3.673 4.5092 2.9819 2.8368 4.5092 2.9819 2.8368 3.8876 3.673 2 4.539 5.405 5.405 6.2711 6.2711 7.1371 7.1371 10.6012 8.8691 9.7352 10.6012 8.8691 8.8691 8.8691 8.0031 5.1016 2.8478 3.3444 5.1198 4.7212 2.6383 2.3885 2.6247 2.2262 3.5782 4.4127 3.303 4.043 1.5188 1.8068 3.1361 4.0021 4.8681 6.2711 6.2711 7.674 10.8132 11.2118 8.2585 8.6571 9.9472 10.3457 11.2117 10.8132 8.6571 8.2585 8.6571 8.2586 9.7351 9.0812 9.4797 7.791 7.3925 -3.3799 0.1201 -3.3799 -1.8799 4.1201 6.1201 -4.3799 -5.8282 -6.2633 -5.8282 -4.8627 -5.218 -4.8627 -6.7401 -6.131 -6.311 -2.8799 -1.3799 -0.3799 -1.8799 0.1201 -1.3799 -0.3799 4.6201 4.6201 3.1201 5.6201 5.6201 2.6201 1.6201 1.1201 -6.0109 -6.8686 -5.4722 -4.9704 -4.2801 -4.702 -5.3975 -4.2801 -4.9703 -7.2774 -7.0697 -6.6285 -6.6285 -5.9201 -6.9001 -3.0699 -1.5699 -0.0699 -2.4999 0.7401 -1.6899 4.0375 4.7278 4.7278 4.0375 2.5375 3.2278 5.5125 6.2027 6.2027 5.5124 3.2027 2.5124 6.7401 1.0375 1.7278 1.7027 1.0124 8 8 8 8 8 8 18 18 19 20 21 22 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 557 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1830000000000010000001E00100000000D8CE1900631C683C004008800244250008208002122000888800E6C888C6622C4B19B963828ECD413C8E827B0C0C00E00400000000000000080048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-[4-(1-piperazinyl)butoxy]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(4-piperazinobutoxy)phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H38N4O2/c30-24(28-25-16-19-13-20(17-25)15-21(14-19)18-25)27-22-3-5-23(6-4-22)31-12-2-1-9-29-10-7-26-8-11-29/h3-6,19-21,26H,1-2,7-18H2,(H2,27,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IYQNEESZSOXDHM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.29947647 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H38N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)CCCCOC2=CC=C(C=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)CCCCOC2=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 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 426.29947647 31 0 0 0 0 0 0 0 1 -1