[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid

C16H18BNO4 — CID 140927924

IUPAC[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid
SMILESCCOc1ccccc1C(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C16H18BNO4/c1-2-22-15-6-4-3-5-14(15)16(19)18-11-12-7-9-13(10-8-12)17(20)21/h3-10,20-21H,2,11H2,1H3,(H,18,19)
InChIKeyNBUQNCUOZXWSIN-UHFFFAOYSA-N
MW299.14 g/mol
LogP0.70
Rot. Bonds6

About [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid

[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid (PubChem CID 140927924) has the molecular formula C16H18BNO4 and a molecular weight of 299.14 g/mol. Its IUPAC name is [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid
PubChem CID140927924
Molecular FormulaC16H18BNO4
Molecular Weight299.14 g/mol
Exact Mass299.13
IUPAC Name[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid
SMILESCCOc1ccccc1C(=O)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C16H18BNO4/c1-2-22-15-6-4-3-5-14(15)16(19)18-11-12-7-9-13(10-8-12)17(20)21/h3-10,20-21H,2,11H2,1H3,(H,18,19)
InChIKeyNBUQNCUOZXWSIN-UHFFFAOYSA-N
XLogP0.70
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid with MolForge

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

Launch Full Analysis

Related Compounds

[4-[[[2-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]boronic acid
CID 140784412
N-[(3,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 17070136
2-ethoxy-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293453
2-ethoxy-N-(pyridin-1-ium-3-ylmethyl)benzamide
CID 4739481
2-ethoxy-N-(2-hydroxyethyl)benzamide
CID 4088522
N-[(3-aminophenyl)methyl]-2-ethoxybenzamide
CID 62499627
N-[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017998
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
N-benzyl-2-[2-(2-ethoxyanilino)-2-oxoethoxy]benzamide
CID 7981661
ethane;2-ethoxy-N-methylbenzamide
CID 142472808
2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290746
4-[[[2-(2-ethoxyethoxy)benzoyl]amino]methyl]benzoic acid
CID 119165428

Frequently Asked Questions

What is the IUPAC name of [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid (CID 140927924) is [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid is CCOc1ccccc1C(=O)NCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid?
The InChIKey is NBUQNCUOZXWSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO4/c1-2-22-15-6-4-3-5-14(15)16(19)18-11-12-7-9-13(10-8-12)17(20)21/h3-10,20-21H,2,11H2,1H3,(H,18,19).
What are the key properties of [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid?
[4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid has a molecular weight of 299.14 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2-ethoxybenzoyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140927924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).