[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate

C13H15IN2O5 — CID 16522270

IUPAC[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cccc(I)c1
InChIInChI=1S/C13H15IN2O5/c1-20-6-5-15-13(19)16-11(17)8-21-12(18)9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H2,15,16,17,19)
InChIKeyKBNFIJSRFTXHQZ-UHFFFAOYSA-N
MW406.18 g/mol
LogP0.92
Rot. Bonds6

About [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate

[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate (PubChem CID 16522270) has the molecular formula C13H15IN2O5 and a molecular weight of 406.18 g/mol. Its IUPAC name is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
PubChem CID16522270
Molecular FormulaC13H15IN2O5
Molecular Weight406.18 g/mol
Exact Mass406.00
IUPAC Name[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate
SMILESCOCCNC(=O)NC(=O)COC(=O)c1cccc(I)c1
InChIInChI=1S/C13H15IN2O5/c1-20-6-5-15-13(19)16-11(17)8-21-12(18)9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H2,15,16,17,19)
InChIKeyKBNFIJSRFTXHQZ-UHFFFAOYSA-N
XLogP0.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.18
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-iodobenzoate
CID 2628667
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-methoxybenzoate
CID 7703073
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 41120693
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2485089
[2-(2-methoxyethylamino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518580
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3-methoxybenzoate
CID 7986023
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 16500624
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555986
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-iodobenzoate
CID 27877619
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-benzylbenzoate
CID 2651243
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 2668997
[2-(3-methylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2555783

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate (CID 16522270) is [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate is COCCNC(=O)NC(=O)COC(=O)c1cccc(I)c1.
What is the InChIKey of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate?
The InChIKey is KBNFIJSRFTXHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O5/c1-20-6-5-15-13(19)16-11(17)8-21-12(18)9-3-2-4-10(14)7-9/h2-4,7H,5-6,8H2,1H3,(H2,15,16,17,19).
What are the key properties of [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate?
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate has a molecular weight of 406.18 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 16522270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).