[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate

C22H19BrN2O3 — CID 55307366

IUPAC[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-14(28-22(27)18-13-16(23)11-12-19(18)24)21(26)25-20-10-6-5-9-17(20)15-7-3-2-4-8-15/h2-14H,24H2,1H3,(H,25,26)
InChIKeyJBCZFFFCLUTTGD-UHFFFAOYSA-N
MW439.31 g/mol
LogP4.88
Rot. Bonds5

About [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate

[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate (PubChem CID 55307366) has the molecular formula C22H19BrN2O3 and a molecular weight of 439.31 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate
PubChem CID55307366
Molecular FormulaC22H19BrN2O3
Molecular Weight439.31 g/mol
Exact Mass438.06
IUPAC Name[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccccc1-c1ccccc1
InChIInChI=1S/C22H19BrN2O3/c1-14(28-22(27)18-13-16(23)11-12-19(18)24)21(26)25-20-10-6-5-9-17(20)15-7-3-2-4-8-15/h2-14H,24H2,1H3,(H,25,26)
InChIKeyJBCZFFFCLUTTGD-UHFFFAOYSA-N
XLogP4.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate?
The IUPAC name of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate (CID 55307366) is [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate?
The canonical SMILES for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate is CC(OC(=O)c1cc(Br)ccc1N)C(=O)Nc1ccccc1-c1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate?
The InChIKey is JBCZFFFCLUTTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O3/c1-14(28-22(27)18-13-16(23)11-12-19(18)24)21(26)25-20-10-6-5-9-17(20)15-7-3-2-4-8-15/h2-14H,24H2,1H3,(H,25,26).
What are the key properties of [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate?
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate has a molecular weight of 439.31 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylanilino)propan-2-yl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 55307366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).