[4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid

C21H20BNO3 — CID 127027524

IUPAC[4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(B(O)O)cc1)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20BNO3/c24-21(14-16-8-12-20(13-9-16)22(25)26)23-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13,25-26H,14-15H2,(H,23,24)
InChIKeyNGEMJWNPIIOEIN-UHFFFAOYSA-N
MW345.21 g/mol
LogP1.89
Rot. Bonds6

About [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid

[4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid (PubChem CID 127027524) has the molecular formula C21H20BNO3 and a molecular weight of 345.21 g/mol. Its IUPAC name is [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid
PubChem CID127027524
Molecular FormulaC21H20BNO3
Molecular Weight345.21 g/mol
Exact Mass345.15
IUPAC Name[4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid
SMILESO=C(Cc1ccc(B(O)O)cc1)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H20BNO3/c24-21(14-16-8-12-20(13-9-16)22(25)26)23-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13,25-26H,14-15H2,(H,23,24)
InChIKeyNGEMJWNPIIOEIN-UHFFFAOYSA-N
XLogP1.89
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.21
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(2-phenylethyl)benzamide
CID 723105
4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
N-(3,3-diphenylpropyl)benzamide
CID 1220236
N-benzyl-2-cyclohexylacetamide
CID 880904
N-benzhydrylbenzamide
CID 219160
N-(3,3-diphenylpropyl)-2-phenylacetamide
CID 1293167
3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propanamide
CID 11168182
4-isopropyl-N-(3-phenylpropyl)benzamide
CID 2169905
2-phenyl-N-(1-phenylethyl)acetamide
CID 2826774
N, N-Bis(phenylmethyl)hexanediamide
CID 4079537
4-(Benzylcarbamoyl)benzeneboronic acid
CID 2773243

Frequently Asked Questions

What is the IUPAC name of [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid (CID 127027524) is [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid is O=C(Cc1ccc(B(O)O)cc1)NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid?
The InChIKey is NGEMJWNPIIOEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BNO3/c24-21(14-16-8-12-20(13-9-16)22(25)26)23-15-17-6-10-19(11-7-17)18-4-2-1-3-5-18/h1-13,25-26H,14-15H2,(H,23,24).
What are the key properties of [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid?
[4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid has a molecular weight of 345.21 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-oxo-2-[(4-phenylphenyl)methylamino]ethyl]phenyl]boronic acid is sourced from PubChem (CID 127027524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).