ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate

C11H15I2N3O2 — CID 114272503

IUPACethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate
SMILESCCOC(=O)C(Cn1cnc(I)c1I)NC1CC1
InChIInChI=1S/C11H15I2N3O2/c1-2-18-11(17)8(15-7-3-4-7)5-16-6-14-9(12)10(16)13/h6-8,15H,2-5H2,1H3
InChIKeyGOOFMMHZQMKNQI-UHFFFAOYSA-N
MW475.07 g/mol
LogP1.78
Rot. Bonds6

About ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate

ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate (PubChem CID 114272503) has the molecular formula C11H15I2N3O2 and a molecular weight of 475.07 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate
PubChem CID114272503
Molecular FormulaC11H15I2N3O2
Molecular Weight475.07 g/mol
Exact Mass474.93
IUPAC Nameethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate
SMILESCCOC(=O)C(Cn1cnc(I)c1I)NC1CC1
InChIInChI=1S/C11H15I2N3O2/c1-2-18-11(17)8(15-7-3-4-7)5-16-6-14-9(12)10(16)13/h6-8,15H,2-5H2,1H3
InChIKeyGOOFMMHZQMKNQI-UHFFFAOYSA-N
XLogP1.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.07
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate (CID 114272503) is ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate is CCOC(=O)C(Cn1cnc(I)c1I)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate?
The InChIKey is GOOFMMHZQMKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15I2N3O2/c1-2-18-11(17)8(15-7-3-4-7)5-16-6-14-9(12)10(16)13/h6-8,15H,2-5H2,1H3.
What are the key properties of ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate?
ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate has a molecular weight of 475.07 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-3-(4,5-diiodoimidazol-1-yl)propanoate is sourced from PubChem (CID 114272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).