[3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid

C16H18BNO4 — CID 22347174

IUPAC[3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1NC(=O)CCc1ccccc1
InChIInChI=1S/C16H18BNO4/c1-22-15-11-13(17(20)21)8-9-14(15)18-16(19)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,20-21H,7,10H2,1H3,(H,18,19)
InChIKeyKLILEWCEXIQSNP-UHFFFAOYSA-N
MW299.14 g/mol
LogP0.95
Rot. Bonds6

About [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid

[3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid (PubChem CID 22347174) has the molecular formula C16H18BNO4 and a molecular weight of 299.14 g/mol. Its IUPAC name is [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid
PubChem CID22347174
Molecular FormulaC16H18BNO4
Molecular Weight299.14 g/mol
Exact Mass299.13
IUPAC Name[3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid
SMILESCOc1cc(B(O)O)ccc1NC(=O)CCc1ccccc1
InChIInChI=1S/C16H18BNO4/c1-22-15-11-13(17(20)21)8-9-14(15)18-16(19)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,20-21H,7,10H2,1H3,(H,18,19)
InChIKeyKLILEWCEXIQSNP-UHFFFAOYSA-N
XLogP0.95
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.14
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetamido-2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 6490974
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
N-(3-acetamido-4-methoxyphenyl)-3-phenylpropanamide
CID 51651956
N-(2,4-dimethoxyphenyl)-3-(3-phenylpropylamino)propanamide
CID 109030966
3-[4-(benzylsulfamoyl)phenyl]-N-(2,4-dimethoxyphenyl)propanamide
CID 126237309
3-(4-aminophenyl)-N-(2-methoxyphenyl)propanamide
CID 28713140
N-(2,4-dimethoxyphenyl)-3-(3,5-dimethoxyphenyl)propanamide
CID 26692146
N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)propanamide
CID 27844760
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)propanoylamino]phenyl]benzamide
CID 24570959
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
N-[3-(methanesulfonamido)-4-methoxyphenyl]-3-phenylpropanamide
CID 134019079
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid?
The IUPAC name of [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid (CID 22347174) is [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid?
The canonical SMILES for [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid is COc1cc(B(O)O)ccc1NC(=O)CCc1ccccc1.
What is the InChIKey of [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid?
The InChIKey is KLILEWCEXIQSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO4/c1-22-15-11-13(17(20)21)8-9-14(15)18-16(19)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,20-21H,7,10H2,1H3,(H,18,19).
What are the key properties of [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid?
[3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid has a molecular weight of 299.14 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-(3-phenylpropanoylamino)phenyl]boronic acid is sourced from PubChem (CID 22347174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).