[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

C21H20N2O5 — CID 55497072

IUPAC[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OC(C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H20N2O5/c1-13-17-6-4-5-7-18(17)21(26)23(13)12-19(24)28-14(2)20(25)22-15-8-10-16(27-3)11-9-15/h4-11,14H,1,12H2,2-3H3,(H,22,25)
InChIKeyXGGLLMTXBNAGBE-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.69
Rot. Bonds6

About [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (PubChem CID 55497072) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
PubChem CID55497072
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OC(C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C21H20N2O5/c1-13-17-6-4-5-7-18(17)21(26)23(13)12-19(24)28-14(2)20(25)22-15-8-10-16(27-3)11-9-15/h4-11,14H,1,12H2,2-3H3,(H,22,25)
InChIKeyXGGLLMTXBNAGBE-UHFFFAOYSA-N
XLogP2.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 55497949
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951292
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[(2R)-1-(2,5-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 31459467
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924816
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308337
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7763591
2-(1,3-dioxoisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
CID 3803407
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 22109874
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 9310558
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42922369

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The IUPAC name of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (CID 55497072) is [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.
What is the SMILES notation for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The canonical SMILES for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is C=C1c2ccccc2C(=O)N1CC(=O)OC(C)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The InChIKey is XGGLLMTXBNAGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-17-6-4-5-7-18(17)21(26)23(13)12-19(24)28-14(2)20(25)22-15-8-10-16(27-3)11-9-15/h4-11,14H,1,12H2,2-3H3,(H,22,25).
What are the key properties of [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate has a molecular weight of 380.40 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is sourced from PubChem (CID 55497072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).