[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid

C19H24BNO3 — CID 127027217

IUPAC[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid
SMILESO=C(CCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C19H24BNO3/c22-19(10-6-2-5-9-16-7-3-1-4-8-16)21-15-17-11-13-18(14-12-17)20(23)24/h1,3-4,7-8,11-14,23-24H,2,5-6,9-10,15H2,(H,21,22)
InChIKeyLKZVPDMBCGGOJE-UHFFFAOYSA-N
MW325.22 g/mol
LogP1.79
Rot. Bonds9

About [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid

[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid (PubChem CID 127027217) has the molecular formula C19H24BNO3 and a molecular weight of 325.22 g/mol. Its IUPAC name is [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid
PubChem CID127027217
Molecular FormulaC19H24BNO3
Molecular Weight325.22 g/mol
Exact Mass325.18
IUPAC Name[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid
SMILESO=C(CCCCCc1ccccc1)NCc1ccc(B(O)O)cc1
InChIInChI=1S/C19H24BNO3/c22-19(10-6-2-5-9-16-7-3-1-4-8-16)21-15-17-11-13-18(14-12-17)20(23)24/h1,3-4,7-8,11-14,23-24H,2,5-6,9-10,15H2,(H,21,22)
InChIKeyLKZVPDMBCGGOJE-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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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Related Compounds

5-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 118398571
6-(benzylamino)-6-oxohexanoic acid
CID 43529432
N-ethyl-6-phenylhexanamide
CID 70953257
N-benzylundecanamide
CID 5078198
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 110297766
18-hydroxy-N-[[4-[(18-hydroxyoctadecanoylamino)methyl]phenyl]methyl]octadecanamide
CID 101321590
2-oxo-3-(6-phenylhexanoylamino)propanoic acid
CID 59565788
N-benzyl-6-oxohexanamide
CID 172715262
5-(3-iodophenyl)-N-[(4-phenylphenyl)methyl]pentanamide
CID 174907629
N-methyl-9-phenylnonanamide
CID 118028570
N-[[4-(bromomethyl)phenyl]methyl]-3-phenylpropanamide
CID 107233854
methyl 2-(7-phenylheptanoylamino)acetate
CID 44563078

Frequently Asked Questions

What is the IUPAC name of [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid (CID 127027217) is [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid is O=C(CCCCCc1ccccc1)NCc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid?
The InChIKey is LKZVPDMBCGGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BNO3/c22-19(10-6-2-5-9-16-7-3-1-4-8-16)21-15-17-11-13-18(14-12-17)20(23)24/h1,3-4,7-8,11-14,23-24H,2,5-6,9-10,15H2,(H,21,22).
What are the key properties of [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid?
[4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid has a molecular weight of 325.22 g/mol, XLogP of 1.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-phenylhexanoylamino)methyl]phenyl]boronic acid is sourced from PubChem (CID 127027217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).