52181832 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 35 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 6 8 8 9 9 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 12 7 9 27 8 12 28 7 10 7 8 23 24 25 26 10 13 14 12 15 18 16 29 17 30 19 20 17 31 32 21 33 22 34 35 36 37 22 38 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 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 12.2619 7.7619 4.6783 7.7619 4.6783 6.2619 5.2619 6.7619 3.732 3.732 9.2619 8.2619 2.866 2.866 9.7619 2 2 9.7619 10.7619 9.2619 10.7619 11.2619 6.8445 6.1542 6.1793 6.8695 4.8709 8.0719 2.866 2.866 1.4631 1.4631 9.4519 11.0719 8.7249 8.9519 9.7988 11.0719 -0.697 -1.563 1.8398 0.169 0.2303 1.035 1.035 0.169 1.535 0.535 -0.697 -0.697 2.035 0.035 -1.563 1.535 0.535 0.169 -1.563 -2.4291 0.169 -0.697 1.2471 1.6456 -0.0431 -0.4416 2.4291 0.7059 2.655 -0.585 1.845 0.225 0.7059 -2.1 -2.1191 -2.966 -2.7391 0.7059 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 9 9 10 11 11 13 14 15 16 18 19 21 7 9 7 10 10 13 14 15 18 16 17 19 17 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200000100000000000000000000000016000000030600000000000005801F400001E0050000001AC08C19F0433D0B6C99000A8032772740082802DA512A40999A13874F88868B2C0DD91942108689602C8CBB71888808E82000010001000200400002000200040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-methyl-benzamide 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-bromo-2-methylbenzamide 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-bromo-2-methylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-methylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromanyl-2-methyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-methyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16BrN3O/c1-11-10-12(18)6-7-13(11)17(22)19-9-8-16-20-14-4-2-3-5-15(14)21-16/h2-7,10H,8-9H2,1H3,(H,19,22)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LNCHZSSRCQJLBW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.04767 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16BrN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 358.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)C(=O)NCCC2=NC3=CC=CC=C3N2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Br)C(=O)NCCC2=NC3=CC=CC=C3N2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 357.04767 22 0 0 0 0 0 0 0 1 -1