49851384 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 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 30 30 30 31 31 32 33 33 33 18 22 31 32 8 18 49 18 19 50 24 25 28 26 27 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 29 29 53 26 54 55 27 56 57 58 59 60 61 30 62 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 14.0653 3.673 4.539 11.4672 13.1993 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 11.4672 12.3332 12.3333 13.1993 10.6012 7.1371 9.7352 8.8691 14.0653 14.9313 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 6.2711 10.8566 11.2552 12.7318 11.9347 11.9347 12.7318 13.8099 13.4113 10.9997 10.2027 7.674 9.3366 10.1337 9.2677 8.4706 15.2413 15.4683 14.6213 -0.0699 1.4301 -1.0699 -0.0699 1.4301 1.4301 0.4301 -1.0699 -2.5182 -2.9533 -2.5182 -1.5527 -1.908 -1.5527 -3.4301 -2.821 -3.001 0.4301 1.9301 1.4301 2.9301 1.9301 3.4301 0.4301 1.9301 -0.0699 1.4301 1.9301 2.9301 1.4301 1.9301 -0.0699 0.4301 -2.7009 -3.5586 -2.1622 -1.6603 -0.9701 -1.392 -2.0875 -0.9701 -1.6603 -3.9674 -3.7597 -3.3185 -3.3185 -2.6101 -3.5901 0.2401 1.7401 0.8101 3.2401 4.0501 0.5378 -0.1525 2.4051 2.4051 -0.5448 -0.5448 1.3225 2.0128 2.4051 2.4051 3.2401 0.9552 0.9552 2.4051 2.4051 -0.1068 0.7401 0.9671 8 8 8 8 8 8 19 19 20 21 22 23 20 21 22 23 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 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 00000371F07BB0000000000000000000000000000000000000003C60C1830000000000010000001E00100000000D8CE1900633C683C004008800255250008208002122000888000E6C888C6622C4B19B963828EED61BC8E82790D0C30E00000002000000000000048400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[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-[3-[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-[3-[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-[3-[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-[3-[3-(4-ethanoylpiperazin-1-yl)propoxy]phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[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)30-9-7-29(8-10-30)6-3-11-33-24-5-2-4-23(15-24)27-25(32)28-26-16-20-12-21(17-26)14-22(13-20)18-26/h2,4-5,15,20-22H,3,6-14,16-18H2,1H3,(H2,27,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZYLPJPQCCOPICV-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=CC(=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=CC(=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