methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate

C14H18INO4 — CID 134033355

IUPACmethyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C14H18INO4/c1-16(9-3-4-14(18)19-2)13(17)10-20-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGIHKRNFIIWWCTE-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.08
Rot. Bonds7

About methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate

methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate (PubChem CID 134033355) has the molecular formula C14H18INO4 and a molecular weight of 391.21 g/mol. Its IUPAC name is methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
PubChem CID134033355
Molecular FormulaC14H18INO4
Molecular Weight391.21 g/mol
Exact Mass391.03
IUPAC Namemethyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C14H18INO4/c1-16(9-3-4-14(18)19-2)13(17)10-20-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyGIHKRNFIIWWCTE-UHFFFAOYSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate (CID 134033355) is methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)COc1ccc(I)cc1.
What is the InChIKey of methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate?
The InChIKey is GIHKRNFIIWWCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18INO4/c1-16(9-3-4-14(18)19-2)13(17)10-20-12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate?
methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate has a molecular weight of 391.21 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-iodophenoxy)acetyl]-methylamino]butanoate is sourced from PubChem (CID 134033355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).