[4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid

C16H18BNO5 — CID 150984918

IUPAC[4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid
SMILESCN(C)C(=O)C(Oc1ccc(OB(O)O)cc1)c1ccccc1
InChIInChI=1S/C16H18BNO5/c1-18(2)16(19)15(12-6-4-3-5-7-12)22-13-8-10-14(11-9-13)23-17(20)21/h3-11,15,20-21H,1-2H3
InChIKeyLQWMDSLSZMNNJC-UHFFFAOYSA-N
MW315.13 g/mol
LogP1.24
Rot. Bonds6

About [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid

[4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid (PubChem CID 150984918) has the molecular formula C16H18BNO5 and a molecular weight of 315.13 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid
PubChem CID150984918
Molecular FormulaC16H18BNO5
Molecular Weight315.13 g/mol
Exact Mass315.13
IUPAC Name[4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid
SMILESCN(C)C(=O)C(Oc1ccc(OB(O)O)cc1)c1ccccc1
InChIInChI=1S/C16H18BNO5/c1-18(2)16(19)15(12-6-4-3-5-7-12)22-13-8-10-14(11-9-13)23-17(20)21/h3-11,15,20-21H,1-2H3
InChIKeyLQWMDSLSZMNNJC-UHFFFAOYSA-N
XLogP1.24
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-2-phenoxy-2-phenylacetamide
CID 94818236
(2S)-N,N-dimethyl-2-(4-morpholin-4-ylsulfonylphenoxy)-2-phenylacetamide
CID 9333089
4-[methyl-(2-phenoxy-2-phenylacetyl)amino]butanoic acid
CID 119172841
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
(2R)-2-(4-fluorophenoxy)-2-phenylacetic acid
CID 42252726
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8636414
N,N-dimethyl-2,2-diphenylacetamide
CID 19693860
2-(4-bromophenoxy)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenylacetamide
CID 112834233
N-[2-(dimethylamino)ethyl]-2-phenoxy-2-phenyl-N-propylacetamide
CID 71880422
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
(2S)-2-amino-N,N-dimethyl-2-phenylacetamide
CID 11263835
N,N-dimethyl-2,2-diphenylacetamide;ethane
CID 67314826

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid?
The IUPAC name of [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid (CID 150984918) is [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid.
What is the SMILES notation for [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid?
The canonical SMILES for [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid is CN(C)C(=O)C(Oc1ccc(OB(O)O)cc1)c1ccccc1.
What is the InChIKey of [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid?
The InChIKey is LQWMDSLSZMNNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO5/c1-18(2)16(19)15(12-6-4-3-5-7-12)22-13-8-10-14(11-9-13)23-17(20)21/h3-11,15,20-21H,1-2H3.
What are the key properties of [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid?
[4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid has a molecular weight of 315.13 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-2-oxo-1-phenylethoxy]phenoxy]boronic acid is sourced from PubChem (CID 150984918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).