[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C22H22N2O5 — CID 8645106

IUPAC[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC=CCN(C(=O)COC(=O)CCN1C(=O)COc2ccccc21)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-2-13-23(17-8-4-3-5-9-17)20(25)16-29-22(27)12-14-24-18-10-6-7-11-19(18)28-15-21(24)26/h2-11H,1,12-16H2
InChIKeyXCKSEXAVPPQSQW-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.56
Rot. Bonds8

About [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 8645106) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID8645106
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC=CCN(C(=O)COC(=O)CCN1C(=O)COc2ccccc21)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-2-13-23(17-8-4-3-5-9-17)20(25)16-29-22(27)12-14-24-18-10-6-7-11-19(18)28-15-21(24)26/h2-11H,1,12-16H2
InChIKeyXCKSEXAVPPQSQW-UHFFFAOYSA-N
XLogP2.56
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-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

Related Compounds

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55321644
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645098
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737535
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737557
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 8645106) is [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is C=CCN(C(=O)COC(=O)CCN1C(=O)COc2ccccc21)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is XCKSEXAVPPQSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-13-23(17-8-4-3-5-9-17)20(25)16-29-22(27)12-14-24-18-10-6-7-11-19(18)28-15-21(24)26/h2-11H,1,12-16H2.
What are the key properties of [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 394.43 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 8645106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).