[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C21H19N3O7 — CID 16500624

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19N3O7/c1-30-11-10-22-21(29)23-17(25)12-31-20(28)13-6-8-14(9-7-13)24-18(26)15-4-2-3-5-16(15)19(24)27/h2-9H,10-12H2,1H3,(H2,22,23,25,29)
InChIKeyNJCQGDGALUGDJE-UHFFFAOYSA-N
MW425.40 g/mol
LogP1.12
Rot. Bonds7

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 16500624) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID16500624
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H19N3O7/c1-30-11-10-22-21(29)23-17(25)12-31-20(28)13-6-8-14(9-7-13)24-18(26)15-4-2-3-5-16(15)19(24)27/h2-9H,10-12H2,1H3,(H2,22,23,25,29)
InChIKeyNJCQGDGALUGDJE-UHFFFAOYSA-N
XLogP1.12
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-benzamido-2-oxoethyl) 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 42969272
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2447871
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-(2-methoxyethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2520547
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2593270
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
CID 16522270
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 4802391
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2485089
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2616922
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16591605
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500646

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 16500624) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is COCCNC(=O)NC(=O)COC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is NJCQGDGALUGDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-30-11-10-22-21(29)23-17(25)12-31-20(28)13-6-8-14(9-7-13)24-18(26)15-4-2-3-5-16(15)19(24)27/h2-9H,10-12H2,1H3,(H2,22,23,25,29).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 425.40 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 16500624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).