[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C20H17N3O6 — CID 2114618

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H17N3O6/c21-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-23-19(27)14-3-1-2-4-15(14)20(23)28/h1-8H,9-11H2,(H2,21,26)(H,22,24)
InChIKeyMVVSFBKKMPSEEH-UHFFFAOYSA-N
MW395.37 g/mol
LogP0.95
Rot. Bonds7

About [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2114618) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2114618
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H17N3O6/c21-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-23-19(27)14-3-1-2-4-15(14)20(23)28/h1-8H,9-11H2,(H2,21,26)(H,22,24)
InChIKeyMVVSFBKKMPSEEH-UHFFFAOYSA-N
XLogP0.95
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46606388
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 46804911
methyl 3-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]benzoate
CID 55304763
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 33197301
[2-(4-carbamoylanilino)-2-oxoethyl] butanoate
CID 2092457
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4830446
N-(4-anilinophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 1301535
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 4006350
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392382
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3913836

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 2114618) is [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is NC(=O)c1ccc(NC(=O)COC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is MVVSFBKKMPSEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c21-18(26)12-5-7-13(8-6-12)22-16(24)11-29-17(25)9-10-23-19(27)14-3-1-2-4-15(14)20(23)28/h1-8H,9-11H2,(H2,21,26)(H,22,24).
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 395.37 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2114618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).