2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C22H38BFN2O4Si — CID 156771683

IUPAC2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(CCO[Si](C)(C)C(C)(C)C)C(=O)c1c(N)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C22H38BFN2O4Si/c1-20(2,3)31(9,10)28-12-11-26(8)19(27)18-16(24)13-15(14-17(18)25)23-29-21(4,5)22(6,7)30-23/h13-14H,11-12,25H2,1-10H3
InChIKeyMTAWXUXMOYULHS-UHFFFAOYSA-N
MW452.45 g/mol
LogP3.80
Rot. Bonds6

About 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 156771683) has the molecular formula C22H38BFN2O4Si and a molecular weight of 452.45 g/mol. Its IUPAC name is 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID156771683
Molecular FormulaC22H38BFN2O4Si
Molecular Weight452.45 g/mol
Exact Mass452.27
IUPAC Name2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCN(CCO[Si](C)(C)C(C)(C)C)C(=O)c1c(N)cc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C22H38BFN2O4Si/c1-20(2,3)31(9,10)28-12-11-26(8)19(27)18-16(24)13-15(14-17(18)25)23-29-21(4,5)22(6,7)30-23/h13-14H,11-12,25H2,1-10H3
InChIKeyMTAWXUXMOYULHS-UHFFFAOYSA-N
XLogP3.80
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 156771683) is 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CN(CCO[Si](C)(C)C(C)(C)C)C(=O)c1c(N)cc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is MTAWXUXMOYULHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38BFN2O4Si/c1-20(2,3)31(9,10)28-12-11-26(8)19(27)18-16(24)13-15(14-17(18)25)23-29-21(4,5)22(6,7)30-23/h13-14H,11-12,25H2,1-10H3.
What are the key properties of 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 452.45 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-fluoro-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 156771683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).