1464 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 58 59 60 61 62 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 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 18 19 20 20 21 21 22 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 33 33 33 34 34 34 32 33 8 9 12 10 11 13 15 19 49 17 19 21 26 53 23 26 10 35 36 11 37 38 39 40 41 42 14 16 43 44 45 15 46 17 18 47 18 48 20 22 24 22 23 50 25 25 51 52 27 28 29 30 54 31 55 32 56 32 57 34 58 59 60 61 62 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 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 53 54 55 56 57 58 59 60 61 62 14.7028 3.5 2.5 6.4718 5.6671 10.1192 10.1192 2.5 4 2 3.5 4 2 5 5.5 3.5 5 4 6.5749 7.4409 9.173 8.3069 9.173 7.4409 8.3069 10.7028 11.7028 12.2028 12.2028 13.2028 13.2028 13.7028 15.2028 16.2028 1.9174 2.6077 4.475 4.475 1.525 1.525 4.0826 3.3923 2.5369 1.69 1.4631 5.31 2.88 3.69 6.9333 8.3069 6.904 8.3069 10.3118 11.8928 11.8928 13.5128 13.5128 14.6202 15.3104 16.2028 16.8228 16.2028 -2.764 1.166 2.898 -0.7753 -2.1691 -1.9593 -3.5688 1.166 2.032 2.032 2.898 0.2999 3.764 0.2999 -0.5661 -0.5661 -1.4321 -1.4321 -1.764 -2.264 -2.264 -1.764 -3.264 -3.264 -3.764 -2.764 -2.764 -1.898 -3.63 -1.898 -3.63 -2.764 -3.63 -3.63 0.9539 0.5554 1.6334 2.4305 2.4305 1.6334 3.1101 3.5086 4.074 4.301 3.454 0.8369 -0.5661 -1.9691 -0.3612 -1.144 -3.574 -4.384 -1.37 -1.3611 -4.167 -1.3611 -4.167 -3.8421 -4.2406 -4.25 -3.63 -3.01 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 12 12 14 15 16 17 20 20 21 21 23 24 27 27 28 29 30 31 15 19 17 19 21 26 23 26 14 16 15 17 18 18 22 24 22 23 25 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA000000000000000000000000000000162C000003C60C100000000005801FE00001E00100000000C0CE19F0633D6B7C99400A0032662640082882DA132A00999203E7C988C6EA2C4F9DB963C28ECD013C8E82790D0020E28008040040000205001008008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyphenyl)-6-[6-(4-methyl-1-piperazinyl)-1H-benzimidazol-2-yl]-1H-benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1<I>H</I>-benzimidazol-2-yl]-1<I>H</I>-benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-ethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-(4-methylpiperazino)-2-(2-p-phenetyl-3H-benzimidazol-5-yl)-1H-benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H28N6O/c1-3-34-21-8-4-18(5-9-21)26-28-22-10-6-19(16-24(22)30-26)27-29-23-11-7-20(17-25(23)31-27)33-14-12-32(2)13-15-33/h4-11,16-17H,3,12-15H2,1-2H3,(H,28,30)(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PRDFBSVERLRRMY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.23245954 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H28N6O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.23245954 34 0 0 0 0 0 0 0 1 -1