N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

C19H28BNO3 — CID 164946177

IUPACN-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCc1cc(CC(=O)NC2CCC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H28BNO3/c1-13-11-14(12-17(22)21-15-7-6-8-15)9-10-16(13)20-23-18(2,3)19(4,5)24-20/h9-11,15H,6-8,12H2,1-5H3,(H,21,22)
InChIKeyZUPXOXJRGRGYOQ-UHFFFAOYSA-N
MW329.25 g/mol
LogP2.51
Rot. Bonds4

About N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (PubChem CID 164946177) has the molecular formula C19H28BNO3 and a molecular weight of 329.25 g/mol. Its IUPAC name is N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
PubChem CID164946177
Molecular FormulaC19H28BNO3
Molecular Weight329.25 g/mol
Exact Mass329.22
IUPAC NameN-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
SMILESCc1cc(CC(=O)NC2CCC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H28BNO3/c1-13-11-14(12-17(22)21-15-7-6-8-15)9-10-16(13)20-23-18(2,3)19(4,5)24-20/h9-11,15H,6-8,12H2,1-5H3,(H,21,22)
InChIKeyZUPXOXJRGRGYOQ-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 164946161
2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456680
N-(oxan-4-yl)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 69351117
N-cyclohexyl-2-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 176516300
2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N-(oxan-4-yl)acetamide
CID 170456838
1-cyclopropyl-3-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 68738175
2-(3,4-dimethylphenyl)-N-[(3S)-piperidin-3-yl]acetamide
CID 94471135
N-cyclopentyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486566
N-cyclopentyl-2-(2-methyl-4-pyridinyl)acetamide
CID 21278987
N-cyclohexyl-2-(3-methylphenyl)acetamide
CID 6467373
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
2-(4-aminophenyl)-N-cyclobutylacetamide
CID 62416481

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The IUPAC name of N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide (CID 164946177) is N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The canonical SMILES for N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is Cc1cc(CC(=O)NC2CCC2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
The InChIKey is ZUPXOXJRGRGYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BNO3/c1-13-11-14(12-17(22)21-15-7-6-8-15)9-10-16(13)20-23-18(2,3)19(4,5)24-20/h9-11,15H,6-8,12H2,1-5H3,(H,21,22).
What are the key properties of N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide?
N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide has a molecular weight of 329.25 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide is sourced from PubChem (CID 164946177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).