55367738 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 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 10 11 11 12 12 12 13 13 13 16 16 17 17 18 19 19 20 21 21 21 22 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 11 16 18 28 20 29 14 10 14 36 7 8 12 15 9 15 11 30 31 32 33 14 34 35 15 17 19 22 24 18 37 20 23 38 23 22 25 27 39 40 26 41 26 42 43 44 45 46 47 48 49 50 51 52 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 2 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 4.1701 3.4812 5.2132 5.5267 3.9444 4.7132 4.4042 5.7132 6.0223 4.3511 3.7634 4.1254 5.2132 4.5322 5.2132 3.5823 4.3472 4.3472 6.0793 5.2132 3.4013 3.989 6.0793 2.5878 2.4067 2 3.808 2.6152 6.0793 4.8651 4.7818 3.2494 3.3327 3.6114 3.6948 3.3278 3.8103 6.6162 4.6056 6.6162 2.3356 2.0423 1.3834 4.3744 4.0602 3.2416 2.9252 2.0782 2.3052 5.7693 6.6162 6.3893 3.8807 -5.8258 -6.8258 0.5401 1.2446 -1.287 -2.238 -1.287 -2.238 2.1581 2.9672 -0.478 -3.8258 0.4356 -2.8258 4.6897 -4.3258 -5.3258 -4.3258 -5.8258 6.4123 5.6033 -5.3258 4.5852 6.3078 5.3942 7.3258 -5.3258 -7.3258 1.8114 2.6041 3.3139 2.5212 -0.1313 -0.924 1.1798 -4.0158 -4.0158 5.6681 -5.6358 4.0188 6.8093 5.3294 7.0736 7.8922 7.578 -4.7889 -5.0158 -5.8628 -7.8628 -7.6358 -6.7889 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 9 13 13 16 16 17 18 19 20 21 21 24 25 7 8 15 9 15 17 19 22 24 18 20 23 23 22 25 26 26 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80000000000000000000000000000016000000030600000000000000001D000001E00180000000C04E19B06331686C00400AA022372300092080220A0001C88A0AE8C980F66A284B11B933822E4DE119AA807B0D0100E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-[2-(3-methylphenoxy)ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-<I>N</I>-[2-(3-methylphenoxy)ethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-[2-(3-methylphenoxy)ethyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-[2-(3-methylphenoxy)ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O4/c1-14-5-4-6-16(11-14)29-10-9-21-19(26)13-25-23-20(22-24-25)15-7-8-17(27-2)18(12-15)28-3/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XQFNHIDQYAJVQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.17500423 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)OCCNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)OCCNC(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 397.17500423 29 0 0 0 0 0 0 0 1 -1