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

C24H32BNO3 — CID 58728993

IUPAC4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H32BNO3/c1-16-19(25-28-23(5,6)24(7,8)29-25)10-9-11-20(16)26-21(27)17-12-14-18(15-13-17)22(2,3)4/h9-15H,1-8H3,(H,26,27)
InChIKeyATTNKONWSRSBKY-UHFFFAOYSA-N
MW393.34 g/mol
LogP4.84
Rot. Bonds3

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

4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (PubChem CID 58728993) has the molecular formula C24H32BNO3 and a molecular weight of 393.34 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
PubChem CID58728993
Molecular FormulaC24H32BNO3
Molecular Weight393.34 g/mol
Exact Mass393.25
IUPAC Name4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H32BNO3/c1-16-19(25-28-23(5,6)24(7,8)29-25)10-9-11-20(16)26-21(27)17-12-14-18(15-13-17)22(2,3)4/h9-15H,1-8H3,(H,26,27)
InChIKeyATTNKONWSRSBKY-UHFFFAOYSA-N
XLogP4.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.84
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

N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[4-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]phenyl]benzamide
CID 132518972
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 123868798
N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide
CID 154134299
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 67061351
4-tert-butyl-N-(2-methylphenyl)benzamide
CID 139185103
CID 68821869
CID 68821869
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]-3-hydroxy-4-methylbenzamide
CID 21352752
4-tert-butyl-N-(3-oxo-4H-1,4-benzoxazin-5-yl)benzamide
CID 110713165
4-tert-butyl-N-[2-[(4-fluorobenzoyl)amino]phenyl]benzamide
CID 10500600
tert-butyl N-(2-hydroxyethyl)-N-[[6-[[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-3-pyridinyl]methyl]carbamate
CID 166504411
N-(2,3-dimethylphenyl)-4-(trifluoromethyl)benzamide
CID 2102456
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide (CID 58728993) is 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
The InChIKey is ATTNKONWSRSBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO3/c1-16-19(25-28-23(5,6)24(7,8)29-25)10-9-11-20(16)26-21(27)17-12-14-18(15-13-17)22(2,3)4/h9-15H,1-8H3,(H,26,27).
What are the key properties of 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide?
4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide has a molecular weight of 393.34 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide is sourced from PubChem (CID 58728993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).