56192820 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 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 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 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 16 16 17 17 18 19 20 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 15 18 25 19 28 12 15 40 6 7 13 21 8 21 10 13 30 31 15 32 33 12 14 34 35 36 37 38 39 16 17 18 41 20 42 19 20 43 22 23 24 26 44 27 45 48 49 50 29 46 29 47 51 52 53 54 2 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 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 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 6.3301 4.5981 2.866 7.1962 8.9282 9.7372 8.1192 8.4282 8.0622 8.0622 6.3301 6.3301 8.9282 5.4641 7.1962 5.4641 4.5981 4.5981 3.732 3.732 9.4282 10.016 9.6092 11.0105 5.4641 10.197 11.5983 2 11.1916 7.4516 7.8501 8.6728 8.2742 6.9407 6.5422 5.7196 6.1181 9.5388 9.1403 7.7331 6.001 4.5981 3.1951 8.9926 11.2627 9.9449 12.2149 5.7741 6.001 5.1541 1.69 1.4631 2.31 11.556 0.0352 6.0352 5.0352 1.5352 -2.4648 -3.0526 -3.0526 -4.0036 -0.9648 0.0352 3.0352 2.0352 -1.4648 3.5352 0.5352 4.5352 3.0352 5.0352 4.5352 3.5352 -4.0036 -4.8126 -5.7262 -4.7081 6.5352 -6.5352 -5.5171 4.5352 -6.4307 -0.8571 -1.5474 -0.0725 0.6178 2.9276 3.6178 2.1429 1.4526 -1.5724 -0.8822 1.8452 4.8452 2.4152 3.2252 -5.791 -4.1417 -7.1016 -5.4523 5.9983 6.8452 7.0722 5.0722 4.2252 3.9983 -6.9323 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 7 8 14 14 16 17 18 19 22 22 23 24 26 27 6 7 21 8 21 16 17 18 20 19 20 23 24 26 27 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 489 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB00000000000000000000000000000016000000030600000000000000001D000001E00180000000C04C19B06331686C00400AA022372300092080220A0001C88A12E8C980D26B284B11B84302264DE118AA80794D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-2-tetrazolyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyltetrazol-2-yl)butanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(5-phenyl-1,2,3,4-tetrazol-2-yl)butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-homoveratryl-4-(5-phenyltetrazol-2-yl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H25N5O3/c1-28-18-11-10-16(15-19(18)29-2)12-13-22-20(27)9-6-14-26-24-21(23-25-26)17-7-4-3-5-8-17/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3,(H,22,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZDYMUCPUYWTWHU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.19573968 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H25N5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CCNC(=O)CCCN2N=C(N=N2)C3=CC=CC=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CCNC(=O)CCCN2N=C(N=N2)C3=CC=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.19573968 29 0 0 0 0 0 0 0 1 -1