2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate

C46H49BrN8O7 — CID 157127485

IUPAC2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate
SMILESCOCCn1c(Br)nc2ccccc21.COCCn1c(Cc2cccc(C(=O)NO)c2)nc2ccccc21.COCCn1c(Nc2cccc(C(=O)OC)c2)nc2ccccc21
InChIInChI=1S/2C18H19N3O3.C10H11BrN2O/c1-23-11-10-21-16-9-4-3-8-15(16)20-18(21)19-14-7-5-6-13(12-14)17(22)24-2;1-24-10-9-21-16-8-3-2-7-15(16)19-17(21)12-13-5-4-6-14(11-13)18(22)20-23;1-14-7-6-13-9-5-3-2-4-8(9)12-10(13)11/h3-9,12H,10-11H2,1-2H3,(H,19,20);2-8,11,23H,9-10,12H2,1H3,(H,20,22);2-5H,6-7H2,1H3
InChIKeyAIRGDSOMAALYOY-UHFFFAOYSA-N
MW905.85 g/mol
LogP8.05
Rot. Bonds15

About 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate

2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate (PubChem CID 157127485) has the molecular formula C46H49BrN8O7 and a molecular weight of 905.85 g/mol. Its IUPAC name is 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate.

Molecular Properties

Compound Name2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate
PubChem CID157127485
Molecular FormulaC46H49BrN8O7
Molecular Weight905.85 g/mol
Exact Mass904.29
IUPAC Name2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate
SMILESCOCCn1c(Br)nc2ccccc21.COCCn1c(Cc2cccc(C(=O)NO)c2)nc2ccccc21.COCCn1c(Nc2cccc(C(=O)OC)c2)nc2ccccc21
InChIInChI=1S/2C18H19N3O3.C10H11BrN2O/c1-23-11-10-21-16-9-4-3-8-15(16)20-18(21)19-14-7-5-6-13(12-14)17(22)24-2;1-24-10-9-21-16-8-3-2-7-15(16)19-17(21)12-13-5-4-6-14(11-13)18(22)20-23;1-14-7-6-13-9-5-3-2-4-8(9)12-10(13)11/h3-9,12H,10-11H2,1-2H3,(H,19,20);2-8,11,23H,9-10,12H2,1H3,(H,20,22);2-5H,6-7H2,1H3
InChIKeyAIRGDSOMAALYOY-UHFFFAOYSA-N
XLogP8.05
TPSA168.81 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.85
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide
CID 134459830
3-[[6-cyano-1-(2-methoxyethyl)-5-(trifluoromethyl)benzimidazol-2-yl]amino]-N-hydroxybenzamide
CID 134459646
methyl 3-[[6-isocyano-1-(2-methoxyethyl)-5-methylbenzimidazol-2-yl]amino]benzoate
CID 160774513
methyl 3-[(1-phenylbenzimidazol-2-yl)amino]benzoate
CID 141343666
4-[(1-cyclobutylbenzimidazol-2-yl)amino]-N-hydroxybenzamide;4-[(1-cyclopentylbenzimidazol-2-yl)amino]-N-hydroxybenzamide;N-hydroxy-4-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzamide;N-hydroxy-4-[(1-methylbenzimidazol-2-yl)amino]benzamide;N-hydroxy-4-[(1-propan-2-ylbenzimidazol-2-yl)amino]benzamide
CID 158166731
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[1-[1-(2-methoxyethyl)benzimidazol-2-yl]ethyl]benzamide
CID 91821556
(E)-N-hydroxy-3-[2-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]phenyl]prop-2-enamide
CID 122514311
ethane;methyl 2-[(2-amino-4-bromophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731504
methyl 2-[(4-bromo-2,3,6-trifluorophenyl)methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 171472598
4-bromo-N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide
CID 17009267
N-methyl-3-[(1-propylbenzimidazol-2-yl)methyl]aniline
CID 106505787
4-[[1-(2-cyclopentylethyl)benzimidazol-2-yl]amino]-N-hydroxybenzamide
CID 137378369

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate?
The IUPAC name of 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate (CID 157127485) is 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate.
What is the SMILES notation for 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate?
The canonical SMILES for 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate is COCCn1c(Br)nc2ccccc21.COCCn1c(Cc2cccc(C(=O)NO)c2)nc2ccccc21.COCCn1c(Nc2cccc(C(=O)OC)c2)nc2ccccc21.
What is the InChIKey of 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate?
The InChIKey is AIRGDSOMAALYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H19N3O3.C10H11BrN2O/c1-23-11-10-21-16-9-4-3-8-15(16)20-18(21)19-14-7-5-6-13(12-14)17(22)24-2;1-24-10-9-21-16-8-3-2-7-15(16)19-17(21)12-13-5-4-6-14(11-13)18(22)20-23;1-14-7-6-13-9-5-3-2-4-8(9)12-10(13)11/h3-9,12H,10-11H2,1-2H3,(H,19,20);2-8,11,23H,9-10,12H2,1H3,(H,20,22);2-5H,6-7H2,1H3.
What are the key properties of 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate?
2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate has a molecular weight of 905.85 g/mol, XLogP of 8.05, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-methoxyethyl)benzimidazole;N-hydroxy-3-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]benzamide;methyl 3-[[1-(2-methoxyethyl)benzimidazol-2-yl]amino]benzoate is sourced from PubChem (CID 157127485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).