methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate

C13H18INO4 — CID 103492017

IUPACmethyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate
SMILESCOC(=O)C(I)CNCCOc1ccccc1OC
InChIInChI=1S/C13H18INO4/c1-17-11-5-3-4-6-12(11)19-8-7-15-9-10(14)13(16)18-2/h3-6,10,15H,7-9H2,1-2H3
InChIKeyCHVAKFBCBWUMTK-UHFFFAOYSA-N
MW379.19 g/mol
LogP1.64
Rot. Bonds8

About methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate

methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate (PubChem CID 103492017) has the molecular formula C13H18INO4 and a molecular weight of 379.19 g/mol. Its IUPAC name is methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate
PubChem CID103492017
Molecular FormulaC13H18INO4
Molecular Weight379.19 g/mol
Exact Mass379.03
IUPAC Namemethyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate
SMILESCOC(=O)C(I)CNCCOc1ccccc1OC
InChIInChI=1S/C13H18INO4/c1-17-11-5-3-4-6-12(11)19-8-7-15-9-10(14)13(16)18-2/h3-6,10,15H,7-9H2,1-2H3
InChIKeyCHVAKFBCBWUMTK-UHFFFAOYSA-N
XLogP1.64
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propanamide
CID 106174794
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropan-1-amine;hydrochloride
CID 117067322
N-ethyl-2-[2-(2-methoxyphenoxy)ethylamino]acetamide
CID 60672629
1-[2-(2-methoxyphenoxy)ethylamino]-4-methylpentan-2-ol
CID 107152431
(2S)-1-[2-(2-methoxyphenoxy)ethylamino]-3-propoxypropan-2-ol
CID 125487777
N-[2-(2-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113099759
methyl 2-iodo-3-(2-methoxyethylamino)propanoate
CID 103492044
2-methoxycarbonyl-4-(2-methoxyphenoxy)butanoic acid
CID 103973316
N-cyclopropyl-4-[2-(2-methoxyphenoxy)ethylamino]butanamide
CID 79379590
2-[2-(2-methoxyphenoxy)ethylamino]-1-thiophen-3-ylethanol
CID 106435231
1-[2-(2-methoxyphenoxy)ethylamino]-2-methylpropan-2-ol
CID 63239759
4-(2-methoxyphenoxy)butanehydrazide
CID 63576005

Frequently Asked Questions

What is the IUPAC name of methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate?
The IUPAC name of methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate (CID 103492017) is methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate.
What is the SMILES notation for methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate?
The canonical SMILES for methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate is COC(=O)C(I)CNCCOc1ccccc1OC.
What is the InChIKey of methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate?
The InChIKey is CHVAKFBCBWUMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO4/c1-17-11-5-3-4-6-12(11)19-8-7-15-9-10(14)13(16)18-2/h3-6,10,15H,7-9H2,1-2H3.
What are the key properties of methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate?
methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate has a molecular weight of 379.19 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-iodo-3-[2-(2-methoxyphenoxy)ethylamino]propanoate is sourced from PubChem (CID 103492017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).