[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C22H22N2O5 — CID 18195697

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-15(17-5-3-2-4-6-17)23-19(25)14-29-22(28)18-9-7-16(8-10-18)13-24-20(26)11-12-21(24)27/h2-10,15H,11-14H2,1H3,(H,23,25)
InChIKeyIGYNMEOLPZJVSD-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.37
Rot. Bonds7

About [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 18195697) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID18195697
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESCC(NC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1
InChIInChI=1S/C22H22N2O5/c1-15(17-5-3-2-4-6-17)23-19(25)14-29-22(28)18-9-7-16(8-10-18)13-24-20(26)11-12-21(24)27/h2-10,15H,11-14H2,1H3,(H,23,25)
InChIKeyIGYNMEOLPZJVSD-UHFFFAOYSA-N
XLogP2.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate with MolForge

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703777
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-bromobenzoate
CID 2625805
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703647
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] pyridine-4-carboxylate
CID 7783953
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749841
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 7749840
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-(diethylamino)benzoate
CID 2515023
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 18195697) is [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is CC(NC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is IGYNMEOLPZJVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-15(17-5-3-2-4-6-17)23-19(25)14-29-22(28)18-9-7-16(8-10-18)13-24-20(26)11-12-21(24)27/h2-10,15H,11-14H2,1H3,(H,23,25).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 394.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 18195697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).