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

C20H24BNO3 — CID 139592753

IUPAC3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C20H24BNO3/c1-14-8-6-9-15(12-14)18(23)22-17-11-7-10-16(13-17)21-24-19(2,3)20(4,5)25-21/h6-13H,1-5H3,(H,22,23)
InChIKeyJAPFDTASSVKHJO-UHFFFAOYSA-N
MW337.23 g/mol
LogP3.55
Rot. Bonds3

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

3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (PubChem CID 139592753) has the molecular formula C20H24BNO3 and a molecular weight of 337.23 g/mol. Its IUPAC name is 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
PubChem CID139592753
Molecular FormulaC20H24BNO3
Molecular Weight337.23 g/mol
Exact Mass337.18
IUPAC Name3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1
InChIInChI=1S/C20H24BNO3/c1-14-8-6-9-15(12-14)18(23)22-17-11-7-10-16(13-17)21-24-19(2,3)20(4,5)25-21/h6-13H,1-5H3,(H,22,23)
InChIKeyJAPFDTASSVKHJO-UHFFFAOYSA-N
XLogP3.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 53.55
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

5-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 140927802
N-(3-morpholin-4-ylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 67061305
N-(3-acetamidophenyl)-3-methylbenzamide
CID 766081
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 177477440
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]benzoate
CID 156594455
4-fluoro-3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamoyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 175189563
N-[3-[(3-fluorobenzoyl)amino]phenyl]-3-methylbenzamide
CID 46785922
1-N-methyl-3-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 58018070
1-cyclobutyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 154814934
3-amino-2,2-difluoro-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 59321175
N-[3-(carbamothioylamino)phenyl]-3-methylbenzamide
CID 169358288

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The IUPAC name of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (CID 139592753) is 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is Cc1cccc(C(=O)Nc2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1.
What is the InChIKey of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The InChIKey is JAPFDTASSVKHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO3/c1-14-8-6-9-15(12-14)18(23)22-17-11-7-10-16(13-17)21-24-19(2,3)20(4,5)25-21/h6-13H,1-5H3,(H,22,23).
What are the key properties of 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide has a molecular weight of 337.23 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is sourced from PubChem (CID 139592753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).