[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C21H24N2O5 — CID 25163099

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H24N2O5/c1-22(13-15-7-3-2-4-8-15)18(24)14-28-19(25)11-12-23-20(26)16-9-5-6-10-17(16)21(23)27/h2-8,16-17H,9-14H2,1H3
InChIKeyUWELKBNGVRIJQI-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.53
Rot. Bonds7

About [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 25163099) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID25163099
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C21H24N2O5/c1-22(13-15-7-3-2-4-8-15)18(24)14-28-19(25)11-12-23-20(26)16-9-5-6-10-17(16)21(23)27/h2-8,16-17H,9-14H2,1H3
InChIKeyUWELKBNGVRIJQI-UHFFFAOYSA-N
XLogP1.53
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 25163099) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is CN(Cc1ccccc1)C(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is UWELKBNGVRIJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-22(13-15-7-3-2-4-8-15)18(24)14-28-19(25)11-12-23-20(26)16-9-5-6-10-17(16)21(23)27/h2-8,16-17H,9-14H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 384.43 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 25163099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).