49798929 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 35 8 7 7 7 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 13 6 11 12 7 13 27 12 16 7 8 24 25 26 9 10 14 28 15 29 16 30 31 18 17 32 17 33 34 35 19 20 21 36 22 37 23 38 23 39 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 6 3 7 8 24 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 2.866 2 4.5981 3.732 4.0981 4.5981 3.732 5.4641 5.4641 6.3301 5.4071 3.7891 2.866 6.3301 7.1962 5.0981 7.1962 2.866 2 3.732 2 3.732 2.866 4.0611 3.52 3.1215 4.269 4.9272 6.3301 5.9967 3.1994 6.3301 7.7331 5.4625 7.7331 1.4631 4.269 1.4631 4.269 -4.2694 0.2306 2.7306 0.2306 4.2694 1.7306 1.2306 1.2306 0.2306 1.7306 3.3184 3.3184 -0.2694 -0.2694 1.2306 4.2694 0.2306 -1.2694 -1.7694 -1.7694 -2.7694 -2.7694 -3.2694 2.0406 1.8132 1.1229 -0.0794 -0.0794 2.3506 3.1268 3.1268 -0.8894 1.5406 4.771 -0.0794 -1.4594 -1.4594 -3.0794 -3.0794 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 8 8 9 10 11 14 15 18 18 19 20 21 22 11 12 12 16 7 9 10 14 15 16 17 17 19 20 21 22 23 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B200000100000000000000000000000016000000030600000000000000001D000001E0050000001AC28C19A043D9097CC1000A8023177740082802D3512A409C8811834E8886832809D11942108689602888BB71888808E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromo-N-(2-imidazol-1-yl-2-phenyl-ethyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromo-N-[2-(1-imidazolyl)-2-phenylethyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromo-<I>N</I>-(2-imidazol-1-yl-2-phenylethyl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromo-N-(2-imidazol-1-yl-2-phenylethyl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromanyl-N-(2-imidazol-1-yl-2-phenyl-ethyl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-bromo-N-(2-imidazol-1-yl-2-phenyl-ethyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H16BrN3O/c19-16-8-6-15(7-9-16)18(23)21-12-17(22-11-10-20-13-22)14-4-2-1-3-5-14/h1-11,13,17H,12H2,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XZHBGIXXJLSHPH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.04767 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H16BrN3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 370.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=CC=C(C=C2)Br)N3C=CN=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CNC(=O)C2=CC=C(C=C2)Br)N3C=CN=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.04767 23 1 0 1 0 0 0 0 1 -1