49851182 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 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 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 23 23 23 24 24 24 26 26 26 27 27 28 28 29 29 29 30 30 17 25 30 7 17 46 17 18 47 23 24 26 27 28 64 11 12 13 11 14 15 31 12 14 16 32 13 15 16 33 34 35 36 37 38 39 40 41 42 43 44 45 19 20 21 48 22 49 25 50 25 51 27 52 53 28 54 55 29 56 57 58 59 60 61 30 62 63 65 66 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 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 5.405 8.0031 3.673 4.539 9.7352 11.4672 3.673 4.5092 2.9819 2.8368 4.5092 2.9819 2.8368 3.8876 3.673 2 4.539 5.405 6.2711 5.405 7.1371 6.2711 10.6012 9.7352 7.1371 8.8691 11.4672 10.6012 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 6.2711 4.8681 7.674 6.2711 10.2027 10.9997 9.5231 9.1246 8.6571 8.2586 11.6793 12.0778 10.9997 10.2026 9.0812 9.4797 12.0041 7.791 7.3925 -2.3199 1.1801 -2.3199 -0.8199 4.1801 5.1801 -3.3199 -4.7682 -5.2033 -4.7682 -3.8027 -4.158 -3.8027 -5.6801 -5.071 -5.251 -1.8199 -0.3199 -0.8199 0.6801 -0.3199 1.1801 3.6801 5.1801 0.6801 3.6801 4.1801 5.6801 2.6801 2.1801 -4.951 -5.8086 -4.4122 -3.9104 -3.2201 -3.642 -4.3375 -3.2201 -3.9103 -6.2174 -6.0097 -5.5685 -5.5685 -4.8601 -5.8401 -2.0099 -0.5099 -1.4399 0.9901 -0.6299 1.8001 3.2052 3.2052 5.7627 5.0725 4.2627 3.5724 3.5975 4.2878 6.1551 6.1551 2.0975 2.7878 5.4901 2.7627 2.0724 8 8 8 8 8 8 18 18 19 20 21 22 19 20 21 22 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 543 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1830000000000010000001E00100000000D8CE1900631C683C004008800244250008208002122000888800E6C888C6622C4B19B963828EED413C8E827B0C0C00E00400000000000000080048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-[3-(1-piperazinyl)propoxy]phenyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(1-adamantyl)-3-[4-(3-piperazinopropoxy)phenyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H36N4O2/c29-23(27-24-15-18-12-19(16-24)14-20(13-18)17-24)26-21-2-4-22(5-3-21)30-11-1-8-28-9-6-25-7-10-28/h2-5,18-20,25H,1,6-17H2,(H2,26,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CANBDBWGVROSBI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.28382640 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H36N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)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 C1CN(CCN1)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 65.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.28382640 30 0 0 0 0 0 0 0 1 -1