[1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

C20H18N2O5 — CID 24687541

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H18N2O5/c1-13(18(24)21-11-14-7-3-2-4-8-14)27-17(23)12-22-19(25)15-9-5-6-10-16(15)20(22)26/h2-10,13H,11-12H2,1H3,(H,21,24)
InChIKeyKXCJZUOKTVLWCK-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.53
Rot. Bonds6

About [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate

[1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 24687541) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID24687541
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H18N2O5/c1-13(18(24)21-11-14-7-3-2-4-8-14)27-17(23)12-22-19(25)15-9-5-6-10-16(15)20(22)26/h2-10,13H,11-12H2,1H3,(H,21,24)
InChIKeyKXCJZUOKTVLWCK-UHFFFAOYSA-N
XLogP1.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1H-Isoindole-1,3(2H)-dione, 2-(2-(acetyloxy)ethyl)-
CID 79597
2-(2-methoxyethyl)-3-oxo-N-(2-phenylethyl)isoindoline-4-carboxamide
CID 20855922
2,2'-(Oxybis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
CID 247817
Propyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 648307
N-Phthaloylglycine tert.-butyl ester
CID 239996
Methyl 2-phthalimidoacetate
CID 277790
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-benzamidoacetate
CID 3448368
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
[2-[(4-Methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4788365
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 24687541) is [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is CC(OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is KXCJZUOKTVLWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13(18(24)21-11-14-7-3-2-4-8-14)27-17(23)12-22-19(25)15-9-5-6-10-16(15)20(22)26/h2-10,13H,11-12H2,1H3,(H,21,24).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 366.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 24687541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).