methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate

C12H19I2N3O2 — CID 114272508

IUPACmethyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate
SMILESCCCNC(C)(CCn1cnc(I)c1I)C(=O)OC
InChIInChI=1S/C12H19I2N3O2/c1-4-6-16-12(2,11(18)19-3)5-7-17-8-15-9(13)10(17)14/h8,16H,4-7H2,1-3H3
InChIKeyUSJMJCJEFWPOEU-UHFFFAOYSA-N
MW491.11 g/mol
LogP2.41
Rot. Bonds7

About methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate

methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate (PubChem CID 114272508) has the molecular formula C12H19I2N3O2 and a molecular weight of 491.11 g/mol. Its IUPAC name is methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate
PubChem CID114272508
Molecular FormulaC12H19I2N3O2
Molecular Weight491.11 g/mol
Exact Mass490.96
IUPAC Namemethyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate
SMILESCCCNC(C)(CCn1cnc(I)c1I)C(=O)OC
InChIInChI=1S/C12H19I2N3O2/c1-4-6-16-12(2,11(18)19-3)5-7-17-8-15-9(13)10(17)14/h8,16H,4-7H2,1-3H3
InChIKeyUSJMJCJEFWPOEU-UHFFFAOYSA-N
XLogP2.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.11
LogP ≤ 52.41
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 methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate (CID 114272508) is methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate is CCCNC(C)(CCn1cnc(I)c1I)C(=O)OC.
What is the InChIKey of methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate?
The InChIKey is USJMJCJEFWPOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19I2N3O2/c1-4-6-16-12(2,11(18)19-3)5-7-17-8-15-9(13)10(17)14/h8,16H,4-7H2,1-3H3.
What are the key properties of methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate?
methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate has a molecular weight of 491.11 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-diiodoimidazol-1-yl)-2-methyl-2-(propylamino)butanoate is sourced from PubChem (CID 114272508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).