3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione

C16H21BN2O4 — CID 59299011

IUPAC3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione
SMILESCC1(C)OB(c2cccc(CN3C(=O)CNC3=O)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O4/c1-15(2)16(3,4)23-17(22-15)12-7-5-6-11(8-12)10-19-13(20)9-18-14(19)21/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyNBEQAXONQYALQM-UHFFFAOYSA-N
MW316.17 g/mol
LogP1.04
Rot. Bonds3

About 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione

3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione (PubChem CID 59299011) has the molecular formula C16H21BN2O4 and a molecular weight of 316.17 g/mol. Its IUPAC name is 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione
PubChem CID59299011
Molecular FormulaC16H21BN2O4
Molecular Weight316.17 g/mol
Exact Mass316.16
IUPAC Name3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione
SMILESCC1(C)OB(c2cccc(CN3C(=O)CNC3=O)c2)OC1(C)C
InChIInChI=1S/C16H21BN2O4/c1-15(2)16(3,4)23-17(22-15)12-7-5-6-11(8-12)10-19-13(20)9-18-14(19)21/h5-8H,9-10H2,1-4H3,(H,18,21)
InChIKeyNBEQAXONQYALQM-UHFFFAOYSA-N
XLogP1.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione?
The IUPAC name of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione (CID 59299011) is 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione?
The canonical SMILES for 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione is CC1(C)OB(c2cccc(CN3C(=O)CNC3=O)c2)OC1(C)C.
What is the InChIKey of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione?
The InChIKey is NBEQAXONQYALQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O4/c1-15(2)16(3,4)23-17(22-15)12-7-5-6-11(8-12)10-19-13(20)9-18-14(19)21/h5-8H,9-10H2,1-4H3,(H,18,21).
What are the key properties of 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione?
3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione has a molecular weight of 316.17 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 59299011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).