51880868 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 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 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 7 8 9 9 9 10 10 10 11 11 13 13 14 15 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 24 25 26 27 27 27 13 21 16 21 12 10 12 31 6 7 9 19 8 19 12 15 28 11 29 30 14 17 14 16 32 33 34 35 18 18 36 37 20 22 23 38 39 25 40 26 41 25 26 27 42 43 44 45 46 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 9 5 12 15 28 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 14.5692 14.5692 9.2928 10.1588 7.5608 6.6472 7.4562 6.4781 8.4268 11.0249 11.8909 9.2928 13.6229 12.7569 8.4268 13.6229 11.8909 12.7569 5.9781 4.9836 15.1528 4.5768 4.3958 2.9945 3.5823 3.4013 2 7.8898 11.4234 10.6263 10.1588 12.7569 7.8068 8.4268 9.0468 11.354 12.7569 15.6136 15.6136 4.9413 4.648 3.3301 3.0368 1.9352 1.3834 2.0648 0.2035 -1.406 1.3988 -0.1012 0.3988 -0.008 1.3933 1.6012 -0.1012 0.3988 -0.1012 0.3988 -0.1012 0.3988 -1.1012 -1.1012 -1.1012 -1.6012 0.7352 0.6307 -0.6012 -0.2829 1.4397 0.4216 -0.3874 1.3352 0.3171 -0.4112 0.8737 0.8737 -0.7212 1.0188 -1.1012 -1.7212 -1.1012 -1.4112 -2.2212 -1.0159 -0.1865 -0.7845 2.0061 -0.9538 1.8367 0.9337 0.2523 -0.2995 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 9 11 11 13 13 16 17 20 20 22 23 24 24 6 7 19 8 19 15 14 17 14 16 18 18 22 23 25 26 25 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016240000030600000000000004801D000001E00180000000C2CC19B07331E86C00400AA022372300092080220A0001C88A1AE8C981D66A284B11BB4302A64DE118EA807B0D0120E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(p-tolyl)tetrazol-2-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-2-tetrazolyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(4-methylphenyl)-1,2,3,4-tetrazol-2-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-piperonyl-2-[5-(p-tolyl)tetrazol-2-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H19N5O3/c1-12-3-6-15(7-4-12)18-21-23-24(22-18)13(2)19(25)20-10-14-5-8-16-17(9-14)27-11-26-16/h3-9,13H,10-11H2,1-2H3,(H,20,25)/t13-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YPGNVWVHUNAURU-CYBMUJFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.14878949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H19N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=NN(N=N2)C(C)C(=O)NCC3=CC4=C(C=C3)OCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C2=NN(N=N2)[C@H](C)C(=O)NCC3=CC4=C(C=C3)OCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.14878949 27 1 1 0 0 0 0 0 1 -1