24078709 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 8 8 7 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 27 27 27 24 54 26 27 9 15 38 10 40 41 7 16 18 8 16 8 10 11 28 12 29 13 30 31 14 32 33 14 34 35 36 37 16 17 39 22 23 19 20 21 42 43 44 45 46 47 48 49 50 24 51 25 52 26 26 53 55 56 57 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 9 3 10 11 28 3 1 10 4 9 12 29 3 1 15 3 16 17 39 3 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 3.403 5.135 4.269 2.5369 6.9146 6.1056 7.5837 7.0837 4.269 3.403 5.135 3.403 5.135 4.269 5.135 6.001 5.135 7.5837 8.3269 8.2528 6.8406 4.269 6.001 4.269 6.001 5.135 6.001 4.8059 3.403 5.3471 5.7456 3.1909 2.7924 5.7456 5.3471 4.6675 3.8705 3.732 5.135 2 2.5369 8.7417 8.7876 7.912 7.7921 8.6677 8.7136 6.4257 6.3799 7.2555 3.732 6.538 6.538 2.866 5.691 6.538 6.311 -2.5 -3.5 1 2 0.5933 1.9945 1.3364 2.2024 2 2.5 2.5 3.5 3.5 4 0.5 1 -0.5 -0.1499 0.5192 -0.893 -0.819 -1 -1 -2 -2 -2.5 -4 1.69 1.88 1.9174 2.6077 4.0826 3.3923 3.3923 4.0826 4.475 4.475 0.69 1.12 2.31 1.38 0.0585 0.9341 0.98 -1.3079 -1.3538 -0.4782 -0.3583 -1.2339 -1.2798 -0.69 -0.69 -2.31 -2.19 -4.5369 -4.31 -3.4631 8 8 8 8 8 3 3 3 8 8 8 8 8 8 5 5 6 6 7 9 10 15 17 17 22 23 24 25 7 16 8 16 8 3 4 3 22 23 24 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016000000030600000000000000001C000001E00180800000CACC19B06331686C80600A202226224008208032020801D88803E8C888D662286B91B94702B64D0138BB807B0D0B30E20000100000040004000020000008040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-aminocyclohexyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxy-phenol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-aminocyclohexyl)amino]-(1-tert-butyl-5-tetrazolyl)methyl]-2-methoxyphenol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-aminocyclohexyl)amino]-(1-<I>tert</I>-butyltetrazol-5-yl)methyl]-2-methoxyphenol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-aminocyclohexyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxyphenol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-azanylcyclohexyl)amino]-(1-tert-butyl-1,2,3,4-tetrazol-5-yl)methyl]-2-methoxy-phenol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[(2-aminocyclohexyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-2-methoxy-phenol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H30N6O2/c1-19(2,3)25-18(22-23-24-25)17(21-14-8-6-5-7-13(14)20)12-9-10-16(27-4)15(26)11-12/h9-11,13-14,17,21,26H,5-8,20H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GASCLOMXIMMNLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.24302422 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H30N6O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)O)NC3CCCCC3N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)N1C(=NN=N1)C(C2=CC(=C(C=C2)OC)O)NC3CCCCC3N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.24302422 27 3 0 3 0 0 0 0 1 -1