52520026 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 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 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 10 12 12 13 13 13 14 14 15 15 16 17 17 18 19 20 21 21 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 28 11 18 27 19 28 6 7 9 10 11 32 16 8 16 11 13 29 12 30 31 14 15 33 34 35 18 36 20 37 17 21 22 19 20 38 24 39 25 40 24 25 26 41 42 43 44 45 46 47 48 49 50 51 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 4 11 13 29 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 8.0622 4.5981 2.866 8.0622 6.3301 8.1667 8.9757 9.6448 7.1962 6.3301 7.1962 5.4641 6.3301 5.4641 4.5981 9.1448 9.5516 4.5981 3.732 3.732 8.9638 10.5461 10.3651 9.3705 10.9528 10.7718 5.4641 2 7.1962 6.9407 6.5422 5.7932 6.0201 5.7932 6.6401 6.001 4.5981 3.1951 8.3472 10.9105 9.0061 11.5695 10.2054 11.024 11.3382 5.7741 6.001 5.1541 1.69 1.4631 2.31 1.1783 5.1783 4.1783 -0.8217 1.1783 -1.8162 -0.415 -1.1581 -0.3217 2.1783 0.6783 2.6783 -0.8217 3.6783 2.1783 -2.0241 -2.9377 4.1783 3.6783 2.6783 -3.7467 -3.0422 -4.7648 -4.6602 -3.9558 -5.6783 5.6783 3.6783 -0.9417 2.0706 2.7609 0.8683 -0.2848 -1.1317 -1.3586 3.9883 1.5583 2.3683 -3.6819 -2.5406 -5.1618 -4.0206 -5.9305 -6.2447 -5.4261 5.1414 5.9883 6.2152 4.2152 3.3683 3.1414 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 7 8 9 12 12 14 15 17 17 18 19 21 22 23 23 6 7 16 8 16 13 14 15 18 20 21 22 19 20 24 25 24 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 500 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB00000000000000000000000000000016000000030600000000000000001D000001E00180000000C2CC19B06331686C00400AA022372300092080220A0001C88A1AE8C980D66A284B11B94302A64DE118AA807B0D0120E6000010000004000C000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-N-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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>-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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-[(3,4-dimethoxyphenyl)methyl]-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)-2-[5-(p-tolyl)tetrazol-2-yl]-N-veratryl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H23N5O3/c1-13-5-8-16(9-6-13)19-22-24-25(23-19)14(2)20(26)21-12-15-7-10-17(27-3)18(11-15)28-4/h5-11,14H,12H2,1-4H3,(H,21,26)/t14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QMEQNAOAWOPRNV-CQSZACIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.18008961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 381.4 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=CC(=C(C=C3)OC)OC 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=CC(=C(C=C3)OC)OC 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 2021.05.07 381.18008961 28 1 1 0 0 0 0 0 1 -1