N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

C20H24BNO3 — CID 46739041

IUPACN-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)17-12-10-16(11-13-17)18(23)22-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,22,23)
InChIKeyVAFYISMQZLEYKR-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.92
Rot. Bonds4

About N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide

N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (PubChem CID 46739041) has the molecular formula C20H24BNO3 and a molecular weight of 337.23 g/mol. Its IUPAC name is N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
PubChem CID46739041
Molecular FormulaC20H24BNO3
Molecular Weight337.23 g/mol
Exact Mass337.18
IUPAC NameN-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
SMILESCC1(C)OB(c2ccc(C(=O)NCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)17-12-10-16(11-13-17)18(23)22-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,22,23)
InChIKeyVAFYISMQZLEYKR-UHFFFAOYSA-N
XLogP2.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The IUPAC name of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide (CID 46739041) is N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The canonical SMILES for N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is CC1(C)OB(c2ccc(C(=O)NCc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
The InChIKey is VAFYISMQZLEYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO3/c1-19(2)20(3,4)25-21(24-19)17-12-10-16(11-13-17)18(23)22-14-15-8-6-5-7-9-15/h5-13H,14H2,1-4H3,(H,22,23).
What are the key properties of N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide?
N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide has a molecular weight of 337.23 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide is sourced from PubChem (CID 46739041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).