3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid

C22H19NO3 — CID 174953023

IUPAC3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ccccc1NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NO3/c24-21(20(22(25)26)17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-15-16-9-3-1-4-10-16/h1-14,20,23H,15H2,(H,25,26)
InChIKeyUXLXOKKWUUDANR-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.35
Rot. Bonds7

About 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid

3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid (PubChem CID 174953023) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid
PubChem CID174953023
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid
SMILESO=C(O)C(C(=O)c1ccccc1NCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19NO3/c24-21(20(22(25)26)17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-15-16-9-3-1-4-10-16/h1-14,20,23H,15H2,(H,25,26)
InChIKeyUXLXOKKWUUDANR-UHFFFAOYSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(benzylamino)-N-propan-2-ylbenzamide
CID 110486900
2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
3-[3-[(6-chloro-3-pyridinyl)methylamino]-2-pyridinyl]-3-oxo-2-phenylpropanoic acid
CID 53233876
[2-(benzylamino)phenyl]-phenylmethanol
CID 12686542
N-benzyl-2-(1-phenylethenyl)aniline
CID 132548743
1-[2-[(4-decoxyphenyl)methylamino]phenyl]-2-hydroxy-2-phenylethanone
CID 70560936
2-(benzylamino)-N-butylbenzamide
CID 86102037
2-[(3-carboxyphenyl)methylamino]benzoic acid
CID 10468410
[2-(benzylamino)phenyl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 21106951
2-[3-(benzylamino)-2-methylphenyl]propanoic acid
CID 19764564
3-(benzylamino)-2-phenylbenzamide;dihydrochloride
CID 174723239
2-(benzylamino)benzenecarboximidamide
CID 82253277

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid?
The IUPAC name of 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid (CID 174953023) is 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid.
What is the SMILES notation for 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid?
The canonical SMILES for 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid is O=C(O)C(C(=O)c1ccccc1NCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid?
The InChIKey is UXLXOKKWUUDANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3/c24-21(20(22(25)26)17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-15-16-9-3-1-4-10-16/h1-14,20,23H,15H2,(H,25,26).
What are the key properties of 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid?
3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(benzylamino)phenyl]-3-oxo-2-phenylpropanoic acid is sourced from PubChem (CID 174953023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).