[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C23H24N2O5 — CID 46789874

IUPAC[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccccc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O5/c1-14(2)12-19(25-21(27)16-9-5-6-10-17(16)22(25)28)23(29)30-13-20(26)24-18-11-7-4-8-15(18)3/h4-11,14,19H,12-13H2,1-3H3,(H,24,26)
InChIKeyXMRMKEFIYXMWRD-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.19
Rot. Bonds7

About [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 46789874) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID46789874
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCc1ccccc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O5/c1-14(2)12-19(25-21(27)16-9-5-6-10-17(16)22(25)28)23(29)30-13-20(26)24-18-11-7-4-8-15(18)3/h4-11,14,19H,12-13H2,1-3H3,(H,24,26)
InChIKeyXMRMKEFIYXMWRD-UHFFFAOYSA-N
XLogP3.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.19
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

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4127738
[2-(ethylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4535034
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408442
[2-oxo-2-(propylamino)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408473
[2-oxo-2-(propylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124278
[2-(3-methylbutylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408465
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 41014657
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 5134216
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 4517473

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 46789874) is [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is Cc1ccccc1NC(=O)COC(=O)C(CC(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is XMRMKEFIYXMWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(2)12-19(25-21(27)16-9-5-6-10-17(16)22(25)28)23(29)30-13-20(26)24-18-11-7-4-8-15(18)3/h4-11,14,19H,12-13H2,1-3H3,(H,24,26).
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 408.45 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 46789874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).