[4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid

C19H24BNO3 — CID 127027526

IUPAC[4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(B(O)O)cc1)NCCCCCc1ccccc1
InChIInChI=1S/C19H24BNO3/c22-19(15-17-10-12-18(13-11-17)20(23)24)21-14-6-2-5-9-16-7-3-1-4-8-16/h1,3-4,7-8,10-13,23-24H,2,5-6,9,14-15H2,(H,21,22)
InChIKeyGGLIOJOQQVUVHB-UHFFFAOYSA-N
MW325.22 g/mol
LogP1.44
Rot. Bonds9

About [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid

[4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid (PubChem CID 127027526) has the molecular formula C19H24BNO3 and a molecular weight of 325.22 g/mol. Its IUPAC name is [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid
PubChem CID127027526
Molecular FormulaC19H24BNO3
Molecular Weight325.22 g/mol
Exact Mass325.18
IUPAC Name[4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(B(O)O)cc1)NCCCCCc1ccccc1
InChIInChI=1S/C19H24BNO3/c22-19(15-17-10-12-18(13-11-17)20(23)24)21-14-6-2-5-9-16-7-3-1-4-8-16/h1,3-4,7-8,10-13,23-24H,2,5-6,9,14-15H2,(H,21,22)
InChIKeyGGLIOJOQQVUVHB-UHFFFAOYSA-N
XLogP1.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid (CID 127027526) is [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid is O=C(Cc1ccc(B(O)O)cc1)NCCCCCc1ccccc1.
What is the InChIKey of [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid?
The InChIKey is GGLIOJOQQVUVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO3/c22-19(15-17-10-12-18(13-11-17)20(23)24)21-14-6-2-5-9-16-7-3-1-4-8-16/h1,3-4,7-8,10-13,23-24H,2,5-6,9,14-15H2,(H,21,22).
What are the key properties of [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid?
[4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid has a molecular weight of 325.22 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-(5-phenylpentylamino)ethyl]phenyl]boronic acid is sourced from PubChem (CID 127027526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).