4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

C21H25NO6 — CID 22685572

IUPAC4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCOc1cccc(OCCOc2cccc(CCNC(=O)CCC(=O)O)c2)c1
InChIInChI=1S/C21H25NO6/c1-26-17-5-3-7-19(15-17)28-13-12-27-18-6-2-4-16(14-18)10-11-22-20(23)8-9-21(24)25/h2-7,14-15H,8-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyNKAINAPFVDMJIJ-UHFFFAOYSA-N
MW387.43 g/mol
LogP2.68
Rot. Bonds12

About 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid

4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (PubChem CID 22685572) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
PubChem CID22685572
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
SMILESCOc1cccc(OCCOc2cccc(CCNC(=O)CCC(=O)O)c2)c1
InChIInChI=1S/C21H25NO6/c1-26-17-5-3-7-19(15-17)28-13-12-27-18-6-2-4-16(14-18)10-11-22-20(23)8-9-21(24)25/h2-7,14-15H,8-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyNKAINAPFVDMJIJ-UHFFFAOYSA-N
XLogP2.68
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
CID 170649983
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
4-[2-[3-[2-(4-fluorophenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22683551
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890
4-(2,2-dimethylhydrazinyl)-N-[2-(3-methoxyphenyl)ethyl]-4-oxobutanamide
CID 166390750
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylmethoxyphenyl)acetamide
CID 13406973
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
4-[2-[3-[(4-chlorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22680888
4-[2-[3-[(4-fluorophenyl)methoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 20986012
N-[2-(3-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 113266225
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid (CID 22685572) is 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is COc1cccc(OCCOc2cccc(CCNC(=O)CCC(=O)O)c2)c1.
What is the InChIKey of 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
The InChIKey is NKAINAPFVDMJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-26-17-5-3-7-19(15-17)28-13-12-27-18-6-2-4-16(14-18)10-11-22-20(23)8-9-21(24)25/h2-7,14-15H,8-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid?
4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid has a molecular weight of 387.43 g/mol, XLogP of 2.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 22685572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).