[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C26H22N2O5 — CID 55418408

IUPAC[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H22N2O5/c1-15-7-6-8-16(2)22(15)27-23(29)17(3)33-26(32)18-11-13-19(14-12-18)28-24(30)20-9-4-5-10-21(20)25(28)31/h4-14,17H,1-3H3,(H,27,29)
InChIKeyLMOQYMVISQZWDL-UHFFFAOYSA-N
MW442.47 g/mol
LogP4.29
Rot. Bonds5

About [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 55418408) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID55418408
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C26H22N2O5/c1-15-7-6-8-16(2)22(15)27-23(29)17(3)33-26(32)18-11-13-19(14-12-18)28-24(30)20-9-4-5-10-21(20)25(28)31/h4-14,17H,1-3H3,(H,27,29)
InChIKeyLMOQYMVISQZWDL-UHFFFAOYSA-N
XLogP4.29
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 54.29
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

[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 46619586
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418362
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500610
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 41179911
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8732340
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoate
CID 46620713
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 2599918
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40812442

Frequently Asked Questions

What is the IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 55418408) is [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is Cc1cccc(C)c1NC(=O)C(C)OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is LMOQYMVISQZWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-15-7-6-8-16(2)22(15)27-23(29)17(3)33-26(32)18-11-13-19(14-12-18)28-24(30)20-9-4-5-10-21(20)25(28)31/h4-14,17H,1-3H3,(H,27,29).
What are the key properties of [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 442.47 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 55418408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).