2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate

C19H28BNO5 — CID 66816837

IUPAC2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C19H28BNO5/c1-13-12-16(21(14(2)22)10-11-24-15(3)23)8-9-17(13)20-25-18(4,5)19(6,7)26-20/h8-9,12H,10-11H2,1-7H3
InChIKeyVKYIOPALVNURHB-UHFFFAOYSA-N
MW361.25 g/mol
LogP2.21
Rot. Bonds5

About 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate

2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate (PubChem CID 66816837) has the molecular formula C19H28BNO5 and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
PubChem CID66816837
Molecular FormulaC19H28BNO5
Molecular Weight361.25 g/mol
Exact Mass361.21
IUPAC Name2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C19H28BNO5/c1-13-12-16(21(14(2)22)10-11-24-15(3)23)8-9-17(13)20-25-18(4,5)19(6,7)26-20/h8-9,12H,10-11H2,1-7H3
InChIKeyVKYIOPALVNURHB-UHFFFAOYSA-N
XLogP2.21
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-acetyl-3-methyl-4-(2-sulfanylethyl)anilino]ethyl acetate
CID 89008229
[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 75486404
2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoic acid
CID 67119347
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
ethane;2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142513343
N-[2-(N-acetyl-3,4-dimethylanilino)ethyl]acetamide
CID 113057862
CID 89114335
CID 89114335
[5-(4-isocyanobenzoyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl acetate
CID 140925901
2-methyl-N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 171392933
[(2S)-3-[N-acetyl-4-(2-chlorosulfonylethyl)-3-methylanilino]-2-acetyloxypropyl] acetate
CID 87166444
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
ethyl 5-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131323291

Frequently Asked Questions

What is the IUPAC name of 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate?
The IUPAC name of 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate (CID 66816837) is 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate?
The canonical SMILES for 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate is CC(=O)OCCN(C(C)=O)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate?
The InChIKey is VKYIOPALVNURHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO5/c1-13-12-16(21(14(2)22)10-11-24-15(3)23)8-9-17(13)20-25-18(4,5)19(6,7)26-20/h8-9,12H,10-11H2,1-7H3.
What are the key properties of 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate?
2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate has a molecular weight of 361.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-acetyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethyl acetate is sourced from PubChem (CID 66816837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).