49851181 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 22 22 23 23 23 24 24 24 25 25 25 26 27 27 28 28 29 29 29 30 30 17 21 30 7 17 46 17 18 47 23 24 25 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 26 26 50 27 51 52 28 53 54 29 55 56 61 57 58 59 60 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 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 10.6012 7.1371 12.3333 13.1993 9.7352 8.8691 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 10.9997 10.2027 11.9347 12.7318 13.8099 13.4113 7.674 9.3366 10.1337 13.7362 9.2677 8.4706 -0.0699 1.4301 -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 1.9301 2.9301 -0.0699 1.4301 1.4301 1.9301 -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 2.4051 2.4051 -0.5448 -0.5448 1.3225 2.0128 3.2401 0.9552 0.9552 0.1201 2.4051 2.4051 8 8 8 8 8 8 18 18 19 20 21 22 19 20 21 22 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 551 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB0000000000000000000000000000000000000003C60C1830000000000010000001E00100000000D8CE1900631C683C004008800244250008208002122000888800E6C888C6622C4B19B963828EED41BC8E82790D0C30E00000002000000000000048400000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-adamantyl)-3-[3-[3-(1-piperazinyl)propoxy]phenyl]urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-adamantyl)-3-[3-(3-piperazin-1-ylpropoxy)phenyl]urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(1-adamantyl)-3-[3-(3-piperazinopropoxy)phenyl]urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H36N4O2/c29-23(27-24-15-18-11-19(16-24)13-20(12-18)17-24)26-21-3-1-4-22(14-21)30-10-2-7-28-8-5-25-6-9-28/h1,3-4,14,18-20,25H,2,5-13,15-17H2,(H2,26,27,29) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TZYSVSIIMXKTKR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.28382640 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H36N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1)CCCOC2=CC=CC(=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CN(CCN1)CCCOC2=CC=CC(=C2)NC(=O)NC34CC5CC(C3)CC(C5)C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 65.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.28382640 30 0 0 0 0 0 0 0 1 -1