[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate

C19H20N2O5 — CID 5091951

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-14(7-8-15-5-3-2-4-6-15)20-18(22)13-26-19(23)16-9-11-17(12-10-16)21(24)25/h2-6,9-12,14H,7-8,13H2,1H3,(H,20,22)
InChIKeyWFDLJIGYXSJDJQ-UHFFFAOYSA-N
MW356.38 g/mol
LogP2.89
Rot. Bonds8

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate (PubChem CID 5091951) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate
PubChem CID5091951
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O5/c1-14(7-8-15-5-3-2-4-6-15)20-18(22)13-26-19(23)16-9-11-17(12-10-16)21(24)25/h2-6,9-12,14H,7-8,13H2,1H3,(H,20,22)
InChIKeyWFDLJIGYXSJDJQ-UHFFFAOYSA-N
XLogP2.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate (CID 5091951) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate is CC(CCc1ccccc1)NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate?
The InChIKey is WFDLJIGYXSJDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-14(7-8-15-5-3-2-4-6-15)20-18(22)13-26-19(23)16-9-11-17(12-10-16)21(24)25/h2-6,9-12,14H,7-8,13H2,1H3,(H,20,22).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate has a molecular weight of 356.38 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-nitrobenzoate is sourced from PubChem (CID 5091951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).