[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H21N3O4 — CID 135438630

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(15-7-3-2-4-8-15)22-19(25)13-28-20(26)12-11-18-23-17-10-6-5-9-16(17)21(27)24-18/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyDGPUUVOAIYAOPM-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.28
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135438630) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
PubChem CID135438630
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
SMILESCC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(15-7-3-2-4-8-15)22-19(25)13-28-20(26)12-11-18-23-17-10-6-5-9-16(17)21(27)24-18/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24,27)
InChIKeyDGPUUVOAIYAOPM-UHFFFAOYSA-N
XLogP2.28
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate 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-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135438630) is [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(NC(=O)COC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
The InChIKey is DGPUUVOAIYAOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(15-7-3-2-4-8-15)22-19(25)13-28-20(26)12-11-18-23-17-10-6-5-9-16(17)21(27)24-18/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24,27).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 379.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135438630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).