ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate

C11H17I2N3O2 — CID 114272500

IUPACethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate
SMILESCCNC(C)(Cn1cnc(I)c1I)C(=O)OCC
InChIInChI=1S/C11H17I2N3O2/c1-4-15-11(3,10(17)18-5-2)6-16-7-14-8(12)9(16)13/h7,15H,4-6H2,1-3H3
InChIKeyNCMVHRVCSQMLFC-UHFFFAOYSA-N
MW477.08 g/mol
LogP2.02
Rot. Bonds6

About ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate

ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate (PubChem CID 114272500) has the molecular formula C11H17I2N3O2 and a molecular weight of 477.08 g/mol. Its IUPAC name is ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate
PubChem CID114272500
Molecular FormulaC11H17I2N3O2
Molecular Weight477.08 g/mol
Exact Mass476.94
IUPAC Nameethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate
SMILESCCNC(C)(Cn1cnc(I)c1I)C(=O)OCC
InChIInChI=1S/C11H17I2N3O2/c1-4-15-11(3,10(17)18-5-2)6-16-7-14-8(12)9(16)13/h7,15H,4-6H2,1-3H3
InChIKeyNCMVHRVCSQMLFC-UHFFFAOYSA-N
XLogP2.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.08
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
The IUPAC name of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate (CID 114272500) is ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate is CCNC(C)(Cn1cnc(I)c1I)C(=O)OCC.
What is the InChIKey of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
The InChIKey is NCMVHRVCSQMLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17I2N3O2/c1-4-15-11(3,10(17)18-5-2)6-16-7-14-8(12)9(16)13/h7,15H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate?
ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate has a molecular weight of 477.08 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,5-diiodoimidazol-1-yl)-2-(ethylamino)-2-methylpropanoate is sourced from PubChem (CID 114272500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).