N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide

C17H26BNO3 — CID 168875057

IUPACN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C17H26BNO3/c1-11-8-14(9-12(2)15(11)10-19-13(3)20)18-21-16(4,5)17(6,7)22-18/h8-9H,10H2,1-7H3,(H,19,20)
InChIKeyOJVUJMVENOURGL-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.24
Rot. Bonds3

About N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (PubChem CID 168875057) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol. Its IUPAC name is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
PubChem CID168875057
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
SMILESCC(=O)NCc1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1C
InChIInChI=1S/C17H26BNO3/c1-11-8-14(9-12(2)15(11)10-19-13(3)20)18-21-16(4,5)17(6,7)22-18/h8-9H,10H2,1-7H3,(H,19,20)
InChIKeyOJVUJMVENOURGL-UHFFFAOYSA-N
XLogP2.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.24
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-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (CID 168875057) is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.
What is the SMILES notation for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The canonical SMILES for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is CC(=O)NCc1c(C)cc(B2OC(C)(C)C(C)(C)O2)cc1C.
What is the InChIKey of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
The InChIKey is OJVUJMVENOURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-11-8-14(9-12(2)15(11)10-19-13(3)20)18-21-16(4,5)17(6,7)22-18/h8-9H,10H2,1-7H3,(H,19,20).
What are the key properties of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide has a molecular weight of 303.21 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 168875057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).