methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate

C17H27NO6 — CID 145491233

IUPACmethyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate
SMILESCOC(=O)CCOCc1cccc(OCCOCCNCCO)c1
InChIInChI=1S/C17H27NO6/c1-21-17(20)5-9-23-14-15-3-2-4-16(13-15)24-12-11-22-10-7-18-6-8-19/h2-4,13,18-19H,5-12,14H2,1H3
InChIKeyWPXLFDNMOGJTNH-UHFFFAOYSA-N
MW341.40 g/mol
LogP0.74
Rot. Bonds14

About methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate

methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate (PubChem CID 145491233) has the molecular formula C17H27NO6 and a molecular weight of 341.40 g/mol. Its IUPAC name is methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate
PubChem CID145491233
Molecular FormulaC17H27NO6
Molecular Weight341.40 g/mol
Exact Mass341.18
IUPAC Namemethyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate
SMILESCOC(=O)CCOCc1cccc(OCCOCCNCCO)c1
InChIInChI=1S/C17H27NO6/c1-21-17(20)5-9-23-14-15-3-2-4-16(13-15)24-12-11-22-10-7-18-6-8-19/h2-4,13,18-19H,5-12,14H2,1H3
InChIKeyWPXLFDNMOGJTNH-UHFFFAOYSA-N
XLogP0.74
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]propanoate;hydrochloride
CID 164593161
methyl 3-[2-[2-(3-carboniodidoylphenoxy)ethoxy]ethoxy]propanoate
CID 166715986
methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
methyl 4-[3-[(2-methoxyethylamino)methyl]phenoxy]butanoate
CID 63056407
N-[2-[2-(3-ethylphenoxy)ethoxy]ethyl]butan-1-amine;oxalic acid
CID 2922395
methyl 5-[3-(3-hydroxypropyl)phenoxy]pentanoate
CID 10400711
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
methyl 6-[2-[2-[6-[3-(aminomethyl)phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 168970083
methyl 3-[(3-propoxyphenyl)methylamino]propanoate
CID 54901654
methyl 3-[[4-[(3-methoxy-3-oxopropoxy)methyl]phenyl]methoxy]propanoate
CID 142715469
N-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methyl]ethanamine
CID 104560645
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate?
The IUPAC name of methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate (CID 145491233) is methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate.
What is the SMILES notation for methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate?
The canonical SMILES for methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate is COC(=O)CCOCc1cccc(OCCOCCNCCO)c1.
What is the InChIKey of methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate?
The InChIKey is WPXLFDNMOGJTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO6/c1-21-17(20)5-9-23-14-15-3-2-4-16(13-15)24-12-11-22-10-7-18-6-8-19/h2-4,13,18-19H,5-12,14H2,1H3.
What are the key properties of methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate?
methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate has a molecular weight of 341.40 g/mol, XLogP of 0.74, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-[2-(2-hydroxyethylamino)ethoxy]ethoxy]phenyl]methoxy]propanoate is sourced from PubChem (CID 145491233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).