60356725 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 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 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 7 8 8 10 10 11 12 12 12 12 13 13 13 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 14 17 9 10 30 8 14 33 9 11 8 9 26 27 28 29 11 15 16 13 14 31 32 17 34 35 19 36 20 37 18 21 22 20 38 39 23 40 24 41 25 42 25 43 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 12.7619 7.7619 11.2619 4.6783 7.7619 4.6783 6.2619 6.7619 5.2619 3.732 3.732 9.2619 9.7619 8.2619 2.866 2.866 10.7619 11.2619 2 2 10.7619 12.2619 11.2619 12.7619 12.2619 6.8445 6.1542 6.1793 6.8695 4.8709 9.8445 9.1542 8.0719 9.1793 9.8695 2.866 2.866 1.4631 1.4631 10.1419 12.5719 10.9519 13.3819 -3.7281 -0.264 0.602 3.1388 1.468 1.5293 2.3341 1.468 2.3341 2.8341 1.8341 0.602 -0.264 0.602 3.3341 1.3341 -0.264 -1.13 2.8341 1.8341 -1.9961 -1.13 -2.8621 -1.9961 -2.8621 2.5461 2.9446 1.256 0.8575 3.7281 0.8141 1.2126 2.005 -0.4761 -0.8746 3.9541 0.7141 3.1441 1.5241 -1.9961 -0.5931 -3.399 -1.9961 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 10 10 11 15 16 18 18 19 21 22 23 24 9 10 9 11 11 15 16 19 20 21 22 20 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 466 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 00000371E07B300000100000000000000000000000016000000030600000000000005801F400001E0050000001AC0CC19F0431D0B6C99000A803A772740082802DA512A40999A13874F88868B2C0DD91942108689602C8CBB71D88808E02000000000000200400000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxo-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(1<I>H</I>-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxobutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-oxidanylidene-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-(4-bromophenyl)-4-keto-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H18BrN3O2/c20-14-7-5-13(6-8-14)17(24)9-10-19(25)21-12-11-18-22-15-3-1-2-4-16(15)23-18/h1-8H,9-12H2,(H,21,25)(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CDGVCGVWSNGHIJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.05824 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H18BrN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 400.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)CCNC(=O)CCC(=O)C3=CC=C(C=C3)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)NC(=N2)CCNC(=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 2021.05.07 399.05824 25 0 0 0 0 0 0 0 1 -1