2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

C24H22FN3O3 — CID 7703622

IUPAC2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)CO/N=C\c1ccccc1F)c1ccccc1
InChIInChI=1S/C24H22FN3O3/c1-17(18-9-3-2-4-10-18)27-24(30)20-12-6-8-14-22(20)28-23(29)16-31-26-15-19-11-5-7-13-21(19)25/h2-15,17H,16H2,1H3,(H,27,30)(H,28,29)/b26-15-/t17-/m1/s1
InChIKeyPKDZOSJQIQVTEN-LNIIIOKPSA-N
MW419.46 g/mol
LogP4.31
Rot. Bonds8

About 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide

2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 7703622) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
PubChem CID7703622
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)CO/N=C\c1ccccc1F)c1ccccc1
InChIInChI=1S/C24H22FN3O3/c1-17(18-9-3-2-4-10-18)27-24(30)20-12-6-8-14-22(20)28-23(29)16-31-26-15-19-11-5-7-13-21(19)25/h2-15,17H,16H2,1H3,(H,27,30)(H,28,29)/b26-15-/t17-/m1/s1
InChIKeyPKDZOSJQIQVTEN-LNIIIOKPSA-N
XLogP4.31
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-(2-fluorophenyl)methylideneamino]oxy-N-[(1R)-1-phenylethyl]acetamide
CID 7703301
2-[(Z)-(2-fluorophenyl)methylideneamino]oxy-N-(2-propan-2-ylphenyl)acetamide
CID 7703285
2-[[2-(4-fluorophenoxy)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7894311
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-(2-fluorophenoxy)acetate
CID 55316488
2-[(2-phenylacetyl)amino]-N-[(1S)-1-phenylethyl]benzamide
CID 1210513
2-[[2-(4-methylphenoxy)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7894290
cis-[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020412
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] cyclopropanecarboxylate
CID 7863523
2-(hexanoylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 9240215
2-[3-(4-fluorophenyl)propanoylamino]-N-[(1S)-1-phenylethyl]benzamide
CID 92540793
2-[3-(4-fluorophenyl)propanoylamino]-N-[(1R)-1-phenylethyl]benzamide
CID 92540792

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The IUPAC name of 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide (CID 7703622) is 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide.
What is the SMILES notation for 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The canonical SMILES for 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1ccccc1NC(=O)CO/N=C\c1ccccc1F)c1ccccc1.
What is the InChIKey of 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
The InChIKey is PKDZOSJQIQVTEN-LNIIIOKPSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-17(18-9-3-2-4-10-18)27-24(30)20-12-6-8-14-22(20)28-23(29)16-31-26-15-19-11-5-7-13-21(19)25/h2-15,17H,16H2,1H3,(H,27,30)(H,28,29)/b26-15-/t17-/m1/s1.
What are the key properties of 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide?
2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 419.46 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(Z)-(2-fluorophenyl)methylideneamino]oxyacetyl]amino]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 7703622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).