5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide

C22H38BrNO4Si — CID 156624517

IUPAC5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
SMILESCOc1c(Br)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCC[Si](C)(C)C)c1OC
InChIInChI=1S/C22H38BrNO4Si/c1-21(2,3)14-22(4,5)24-20(25)15-13-16(23)18(26-6)19(27-7)17(15)28-11-12-29(8,9)10/h13H,11-12,14H2,1-10H3,(H,24,25)
InChIKeyZTGPWBULQSXFAG-UHFFFAOYSA-N
MW488.54 g/mol
LogP6.13
Rot. Bonds9

About 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide

5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide (PubChem CID 156624517) has the molecular formula C22H38BrNO4Si and a molecular weight of 488.54 g/mol. Its IUPAC name is 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide.

Molecular Properties

Compound Name5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
PubChem CID156624517
Molecular FormulaC22H38BrNO4Si
Molecular Weight488.54 g/mol
Exact Mass487.18
IUPAC Name5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
SMILESCOc1c(Br)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCC[Si](C)(C)C)c1OC
InChIInChI=1S/C22H38BrNO4Si/c1-21(2,3)14-22(4,5)24-20(25)15-13-16(23)18(26-6)19(27-7)17(15)28-11-12-29(8,9)10/h13H,11-12,14H2,1-10H3,(H,24,25)
InChIKeyZTGPWBULQSXFAG-UHFFFAOYSA-N
XLogP6.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
CID 156624508
5-bromo-3-chloro-4-methoxy-2-[2-(trimethyl-λ4-sulfanyl)ethoxy]-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 170224787
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide
CID 155630738
5-bromo-4-chloro-2-(methoxymethoxy)-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 139391047
3,4-dimethoxy-2-(2-sulfanylethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 174116304
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
2-amino-5-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
CID 55041629
2-hydroxy-3-methoxybenzoic acid;2-hydroxy-3-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide;3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;3-methoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,4,4-trimethylpentan-2-amine;2-trimethylsilylethanol
CID 162248764
3-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2,5-dimethoxybenzamide
CID 107844964
2-bromo-N-(2,4,4-trimethylpentan-2-yl)pyridine-3-carboxamide
CID 113255136
3-bromo-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2,5-dimethoxybenzamide
CID 106179978
2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 107026909

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
The IUPAC name of 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide (CID 156624517) is 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide.
What is the SMILES notation for 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
The canonical SMILES for 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide is COc1c(Br)cc(C(=O)NC(C)(C)CC(C)(C)C)c(OCC[Si](C)(C)C)c1OC.
What is the InChIKey of 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
The InChIKey is ZTGPWBULQSXFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38BrNO4Si/c1-21(2,3)14-22(4,5)24-20(25)15-13-16(23)18(26-6)19(27-7)17(15)28-11-12-29(8,9)10/h13H,11-12,14H2,1-10H3,(H,24,25).
What are the key properties of 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide?
5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide has a molecular weight of 488.54 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3,4-dimethoxy-N-(2,4,4-trimethylpentan-2-yl)-2-(2-trimethylsilylethoxy)benzamide is sourced from PubChem (CID 156624517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).