[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid

C12H18BNO3 — CID 15772804

IUPAC[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid
SMILESCCN(CC)C(=O)c1cc(C)ccc1B(O)O
InChIInChI=1S/C12H18BNO3/c1-4-14(5-2)12(15)10-8-9(3)6-7-11(10)13(16)17/h6-8,16-17H,4-5H2,1-3H3
InChIKeyWDXPCLMXGOJHIJ-UHFFFAOYSA-N
MW235.09 g/mol
LogP0.16
Rot. Bonds4

About [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid

[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid (PubChem CID 15772804) has the molecular formula C12H18BNO3 and a molecular weight of 235.09 g/mol. Its IUPAC name is [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid
PubChem CID15772804
Molecular FormulaC12H18BNO3
Molecular Weight235.09 g/mol
Exact Mass235.14
IUPAC Name[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid
SMILESCCN(CC)C(=O)c1cc(C)ccc1B(O)O
InChIInChI=1S/C12H18BNO3/c1-4-14(5-2)12(15)10-8-9(3)6-7-11(10)13(16)17/h6-8,16-17H,4-5H2,1-3H3
InChIKeyWDXPCLMXGOJHIJ-UHFFFAOYSA-N
XLogP0.16
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-2,5-dimethylbenzamide
CID 15621070
N,N-diethyl-2-(3-hydroxyprop-1-ynyl)-5-methylbenzamide
CID 81112466
N-(2-bromoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 80661347
[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid
CID 89358289
2-[ethyl-(2-hydroxy-5-methylbenzoyl)amino]acetic acid
CID 54901352
N-ethyl-2-fluoro-4-methyl-N-propylbenzamide
CID 79779356
2-amino-N-ethyl-5-methyl-N-propylbenzamide
CID 62511065
N-ethyl-5-methyl-2-(methylamino)-N-(2-methylpropyl)benzamide
CID 62509677
N,N-diethyl-2-methyl-5-(6-methylnaphthalen-2-yl)benzamide
CID 123837430
N,N-diethyl-5-(4-methylphenyl)-2-phenylbenzamide
CID 71079379
N-ethyl-2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-methylbenzamide
CID 79381420
4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid
CID 161427394

Frequently Asked Questions

What is the IUPAC name of [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid?
The IUPAC name of [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid (CID 15772804) is [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid.
What is the SMILES notation for [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid?
The canonical SMILES for [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid is CCN(CC)C(=O)c1cc(C)ccc1B(O)O.
What is the InChIKey of [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid?
The InChIKey is WDXPCLMXGOJHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO3/c1-4-14(5-2)12(15)10-8-9(3)6-7-11(10)13(16)17/h6-8,16-17H,4-5H2,1-3H3.
What are the key properties of [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid?
[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid has a molecular weight of 235.09 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylcarbamoyl)-4-methylphenyl]boronic acid is sourced from PubChem (CID 15772804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).