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

C14H19NO5 — CID 9151773

IUPAC4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCOc1cc(CCNC(=O)CCC(=O)O)ccc1O
InChIInChI=1S/C14H19NO5/c1-2-20-12-9-10(3-4-11(12)16)7-8-15-13(17)5-6-14(18)19/h3-4,9,16H,2,5-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyZMFZTAFWPVFGLA-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.31
Rot. Bonds8

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

4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 9151773) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID9151773
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCOc1cc(CCNC(=O)CCC(=O)O)ccc1O
InChIInChI=1S/C14H19NO5/c1-2-20-12-9-10(3-4-11(12)16)7-8-15-13(17)5-6-14(18)19/h3-4,9,16H,2,5-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyZMFZTAFWPVFGLA-UHFFFAOYSA-N
XLogP1.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151980
4-[2-(3-chloro-4,5-diethoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 20992240
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
4-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 45094126
4-oxo-4-[2-(4-propylphenyl)ethylamino]butanoic acid
CID 115163721
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
6-[(3-ethoxy-4-hydroxyphenyl)methylamino]hexanoic acid
CID 82364313
3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 102585862
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526
6-[2-(4-ethoxy-3-methoxyphenyl)ethylcarbamoylamino]hexanoic acid
CID 108891543

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid (CID 9151773) is 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid is CCOc1cc(CCNC(=O)CCC(=O)O)ccc1O.
What is the InChIKey of 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is ZMFZTAFWPVFGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-20-12-9-10(3-4-11(12)16)7-8-15-13(17)5-6-14(18)19/h3-4,9,16H,2,5-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 9151773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).