60410608 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 35 8 8 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 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 26 27 14 21 7 14 30 9 12 37 9 13 8 9 28 10 11 29 31 32 33 34 35 36 13 17 18 15 16 38 39 21 40 41 19 42 20 43 20 44 45 22 23 24 25 46 26 47 27 48 27 49 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 7 4 8 9 28 3 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 13.7619 8.2619 9.2619 6.7619 4.6783 4.6783 6.2619 6.7619 5.2619 7.7619 6.2619 3.732 3.732 7.7619 8.2619 9.2619 2.866 2.866 2 2 9.7619 10.7619 11.2619 11.2619 12.2619 12.2619 12.7619 5.9519 7.0719 6.4519 7.7619 8.3819 7.7619 6.7988 5.9519 5.7249 4.8709 7.6793 8.3695 9.8445 9.1542 2.866 2.866 1.4631 1.4631 10.9519 10.9519 12.5719 12.5719 -1.732 0.866 -2.5981 0 1.6708 0.0613 0.866 1.732 0.866 1.732 2.5981 1.366 0.366 0 -0.866 -0.866 1.866 -0.134 1.366 0.366 -1.732 -1.732 -2.5981 -0.866 -2.5981 -0.866 -1.732 0.3291 2.269 -0.5369 1.112 1.732 2.3521 2.9081 3.135 2.2881 2.2601 -1.0781 -1.4766 -0.654 -0.2554 2.486 -0.754 1.676 0.056 -3.135 -0.3291 -3.135 -0.3291 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 12 12 13 17 18 19 22 22 23 24 25 26 9 12 9 13 8 13 17 18 19 20 20 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07B300000100000000000000000000000016000000030600000000000005801F400001E0050000001AD2CC19F0433D0B6C99000A803A772740082802DA512A40999A13874F88868B2C09D91942108689602C8CBB71D88808E02000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophenyl)-4-oxo-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophenyl)-4-oxobutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophenyl)-4-oxobutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-(4-bromophenyl)-4-oxobutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophenyl)-4-oxidanylidene-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[1-(1H-benzimidazol-2-yl)-2-methyl-propyl]-4-(4-bromophenyl)-4-keto-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22BrN3O2/c1-13(2)20(21-23-16-5-3-4-6-17(16)24-21)25-19(27)12-11-18(26)14-7-9-15(22)10-8-14/h3-10,13,20H,11-12H2,1-2H3,(H,23,24)(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXPLASQZSQLAQO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.08954 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CCC(=O)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C1=NC2=CC=CC=C2N1)NC(=O)CCC(=O)C3=CC=C(C=C3)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.08954 27 1 0 1 0 0 0 0 1 -1