49851279 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 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 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 31 32 32 32 18 22 30 31 8 18 48 18 19 49 24 25 28 26 27 31 12 13 14 12 15 16 33 13 15 17 34 14 16 17 35 36 37 38 39 40 41 42 43 44 45 46 47 20 21 22 50 23 51 29 29 56 26 52 53 27 54 55 57 58 59 60 30 61 62 63 64 65 32 66 67 68 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 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 5.405 8.0031 13.1993 3.673 4.539 10.6012 12.3332 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 10.6012 12.3332 11.4672 9.7352 7.1371 8.8691 13.1993 14.0653 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 11.0687 11.8657 10.3891 9.9906 6.2711 12.5453 12.9438 11.8657 11.0687 9.3366 10.1337 7.674 9.2677 8.4706 13.7553 14.6022 14.3753 -0.5699 0.9301 3.9301 -0.5699 0.9301 1.4301 2.4301 -1.5699 -3.0182 -3.4533 -3.0182 -2.0527 -2.408 -2.0527 -3.9301 -3.321 -3.501 -0.0699 1.4301 0.9301 2.4301 1.4301 2.9301 0.9301 2.4301 1.4301 2.9301 0.9301 2.4301 1.4301 2.9301 2.4301 -3.201 -4.0586 -2.6622 -2.1604 -1.4701 -1.892 -2.5875 -1.4701 -2.1604 -4.4674 -4.2597 -3.8185 -3.8185 -3.1101 -4.0901 -0.2599 1.2401 0.3101 2.7401 0.4552 0.4552 3.0127 2.3224 3.5501 0.8475 1.5378 3.4051 3.4051 0.4552 0.4552 2.7401 1.9051 1.9051 1.8932 2.1201 2.9671 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 2021.10.14 649 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB0000000000000000000000000000000000000003C60C1830000000000010000001E00100000000D8CE1900633C683C004008800255250008208002122000888000E6C888E6622C4B19B973828EED61BD8E82790D0C30E00000002000000000000048400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]-3-(1-adamantyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[2-(4-acetyl-1-piperazinyl)ethoxy]phenyl]-3-(1-adamantyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[2-(4-acetylpiperazin-1-yl)ethoxy]phenyl]-3-(1-adamantyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[2-(4-acetylpiperazin-1-yl)ethoxy]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-[2-(4-ethanoylpiperazin-1-yl)ethoxy]phenyl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[3-[2-(4-acetylpiperazino)ethoxy]phenyl]-3-(1-adamantyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H36N4O3/c1-18(30)29-7-5-28(6-8-29)9-10-32-23-4-2-3-22(14-23)26-24(31)27-25-15-19-11-20(16-25)13-21(12-19)17-25/h2-4,14,19-21H,5-13,15-17H2,1H3,(H2,26,27,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BQWJKSUUGMQCIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.27874102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H36N4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1CCN(CC1)CCOC2=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)CCOC2=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 2021.10.14 440.27874102 32 0 0 0 0 0 0 0 1 -1