67686397 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 8 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 19 20 20 21 21 21 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32 33 33 33 34 34 34 22 6 7 35 7 9 13 22 45 23 33 34 9 12 8 14 15 18 11 16 17 20 36 37 13 38 19 16 39 17 40 41 42 19 43 44 24 25 22 26 27 28 29 30 46 31 47 28 48 29 49 50 51 32 52 32 53 54 55 56 57 58 59 60 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 53 54 55 56 57 58 59 60 6.3301 10.7404 10.7404 7.1962 2.866 9.7942 11.3241 12.3241 9.7942 14.3241 15.3241 8.9282 8.0622 12.8241 12.8241 13.8241 13.8241 8.9282 8.0622 15.8241 5.4641 6.3301 3.732 15.3241 16.8241 5.4641 4.5981 4.5981 3.732 15.8241 17.3241 16.8241 2 2.866 10.9331 15.9067 15.2164 8.9282 12.5141 12.5141 14.1341 14.1341 8.9282 7.5252 7.1962 14.7041 17.1341 6.001 4.5981 4.5981 3.1951 15.5141 17.9441 17.1341 1.69 1.4631 2.31 3.486 2.866 2.246 -0.951 0.3538 -1.2557 0.549 2.049 0.049 -0.451 -0.451 -0.951 -0.451 -0.451 0.549 0.049 0.4151 -1.317 0.4151 -1.317 -1.451 -0.951 -1.317 0.549 0.049 1.549 -2.183 -1.317 1.549 0.049 2.049 0.549 -3.049 -2.183 -3.049 1.549 3.049 0.9431 -0.2389 0.1596 1.169 0.952 -1.8539 0.952 -1.8539 -2.071 -1.261 1.169 -2.183 -0.7801 1.859 -0.571 2.669 0.239 -3.586 -2.183 -3.586 2.086 1.239 1.0121 3.049 3.669 3.049 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 8 8 2 2 3 3 6 6 8 8 9 10 10 12 13 14 15 18 20 20 21 21 23 23 24 25 26 27 30 31 6 7 7 9 9 12 14 15 18 16 17 13 19 16 17 19 24 25 26 27 28 29 30 31 28 29 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 647 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0000000000000000000000000000001600000003060C180000000005801F400001E00100000000C08819F0433D0B7C99000A8032772740082802DA512A00999213874D88868B2C0DDD1942508689402C8C9A71889C09E48008000040000209001000008000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[2-[4-(phenylmethyl)phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-benzylphenyl)-3<I>H</I>-benzimidazol-5-yl]-4-(dimethylamino)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dimethylamino)-N-[2-[4-(phenylmethyl)phenyl]-3H-benzimidazol-5-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-benzylphenyl)-3H-benzimidazol-5-yl]-4-(dimethylamino)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H26N4O/c1-33(2)25-15-12-23(13-16-25)29(34)30-24-14-17-26-27(19-24)32-28(31-26)22-10-8-21(9-11-22)18-20-6-4-3-5-7-20/h3-17,19H,18H2,1-2H3,(H,30,34)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RZVBKIUSXHFHCH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.21066147 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H26N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=C(C=C4)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.21066147 34 0 0 0 0 0 0 0 1 -1