3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C23H24N2O5 — CID 2788612

IUPAC3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-14(2)12-13-30-23(29)16-8-10-17(11-9-16)24-20(26)15(3)25-21(27)18-6-4-5-7-19(18)22(25)28/h4-11,14-15H,12-13H2,1-3H3,(H,24,26)
InChIKeySMZXHMARNKWNHA-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.51
Rot. Bonds7

About 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 2788612) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID2788612
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H24N2O5/c1-14(2)12-13-30-23(29)16-8-10-17(11-9-16)24-20(26)15(3)25-21(27)18-6-4-5-7-19(18)22(25)28/h4-11,14-15H,12-13H2,1-3H3,(H,24,26)
InChIKeySMZXHMARNKWNHA-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
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-methylpropyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169182
2-methoxyethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19169319
(2R)-N-(4-acetylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 721438
4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 4523065
methyl 4-[[(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)propanoyl]amino]benzoate
CID 31781233
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 767136
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 680388
propyl 4-[[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]amino]benzoate
CID 18208621
ethyl 4-[[(2S)-2-(1,3-dioxoisoindol-2-yl)hexanoyl]amino]benzoate
CID 7334705
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926243
methyl 3-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 2788215

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 2788612) is 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is CC(C)CCOC(=O)c1ccc(NC(=O)C(C)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is SMZXHMARNKWNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(2)12-13-30-23(29)16-8-10-17(11-9-16)24-20(26)15(3)25-21(27)18-6-4-5-7-19(18)22(25)28/h4-11,14-15H,12-13H2,1-3H3,(H,24,26).
What are the key properties of 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 408.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 2788612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).