[4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

C18H30BNO4 — CID 56844707

IUPAC[4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCN(CC)C(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)c(C)c1
InChIInChI=1S/C18H30BNO4/c1-8-20(9-2)16(21)14-10-11-15(13(3)12-14)19(23)24-18(6,7)17(4,5)22/h10-12,22-23H,8-9H2,1-7H3
InChIKeyCMKQVXWRHTUAAT-UHFFFAOYSA-N
MW335.25 g/mol
LogP1.73
Rot. Bonds7

About [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid

[4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (PubChem CID 56844707) has the molecular formula C18H30BNO4 and a molecular weight of 335.25 g/mol. Its IUPAC name is [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.

Molecular Properties

Compound Name[4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
PubChem CID56844707
Molecular FormulaC18H30BNO4
Molecular Weight335.25 g/mol
Exact Mass335.23
IUPAC Name[4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
SMILESCCN(CC)C(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)c(C)c1
InChIInChI=1S/C18H30BNO4/c1-8-20(9-2)16(21)14-10-11-15(13(3)12-14)19(23)24-18(6,7)17(4,5)22/h10-12,22-23H,8-9H2,1-7H3
InChIKeyCMKQVXWRHTUAAT-UHFFFAOYSA-N
XLogP1.73
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The IUPAC name of [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid (CID 56844707) is [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid.
What is the SMILES notation for [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The canonical SMILES for [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is CCN(CC)C(=O)c1ccc(B(O)OC(C)(C)C(C)(C)O)c(C)c1.
What is the InChIKey of [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
The InChIKey is CMKQVXWRHTUAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO4/c1-8-20(9-2)16(21)14-10-11-15(13(3)12-14)19(23)24-18(6,7)17(4,5)22/h10-12,22-23H,8-9H2,1-7H3.
What are the key properties of [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid?
[4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid has a molecular weight of 335.25 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylcarbamoyl)-2-methylphenyl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid is sourced from PubChem (CID 56844707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).