[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen

C16H22BNO3 — CID 160940666

IUPAC[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen
SMILESCN(C)C(=O)c1ccc(Cc2ccc(B(O)O)cc2)cc1.[H][H].[H][H]
InChIInChI=1S/C16H18BNO3.2H2/c1-18(2)16(19)14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)17(20)21;;/h3-10,20-21H,11H2,1-2H3;2*1H
InChIKeySULUTIVOHNJBLA-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.15
Rot. Bonds4

About [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen

[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen (PubChem CID 160940666) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen.

Molecular Properties

Compound Name[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen
PubChem CID160940666
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen
SMILESCN(C)C(=O)c1ccc(Cc2ccc(B(O)O)cc2)cc1.[H][H].[H][H]
InChIInChI=1S/C16H18BNO3.2H2/c1-18(2)16(19)14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)17(20)21;;/h3-10,20-21H,11H2,1-2H3;2*1H
InChIKeySULUTIVOHNJBLA-UHFFFAOYSA-N
XLogP1.15
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen?
The IUPAC name of [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen (CID 160940666) is [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen.
What is the SMILES notation for [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen?
The canonical SMILES for [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen is CN(C)C(=O)c1ccc(Cc2ccc(B(O)O)cc2)cc1.[H][H].[H][H].
What is the InChIKey of [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen?
The InChIKey is SULUTIVOHNJBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO3.2H2/c1-18(2)16(19)14-7-3-12(4-8-14)11-13-5-9-15(10-6-13)17(20)21;;/h3-10,20-21H,11H2,1-2H3;2*1H.
What are the key properties of [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen?
[4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen has a molecular weight of 287.17 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylcarbamoyl)phenyl]methyl]phenyl]boronic acid;molecular hydrogen is sourced from PubChem (CID 160940666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).