4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid

C17H18N2O5 — CID 39194137

IUPAC4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCCOc1ccccc1Oc1ccc(NC(=O)CCC(=O)O)cn1
InChIInChI=1S/C17H18N2O5/c1-2-23-13-5-3-4-6-14(13)24-16-9-7-12(11-18-16)19-15(20)8-10-17(21)22/h3-7,9,11H,2,8,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyJQUJJPDNPKWGII-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.08
Rot. Bonds8

About 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid

4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 39194137) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID39194137
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCCOc1ccccc1Oc1ccc(NC(=O)CCC(=O)O)cn1
InChIInChI=1S/C17H18N2O5/c1-2-23-13-5-3-4-6-14(13)24-16-9-7-12(11-18-16)19-15(20)8-10-17(21)22/h3-7,9,11H,2,8,10H2,1H3,(H,19,20)(H,21,22)
InChIKeyJQUJJPDNPKWGII-UHFFFAOYSA-N
XLogP3.08
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[6-(4-acetamidophenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194101
4-[[6-(3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194109
4-[[6-(4-chloro-3,5-dimethylphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid
CID 39194121
5-(3,4-diethoxyanilino)-5-oxopentanoic acid
CID 43396454
4-amino-N-[6-(2,3-dimethylphenoxy)-3-pyridinyl]butanamide
CID 119888503
N-(4-aminophenyl)-3-(2-ethoxyphenoxy)propanamide
CID 43825399
methyl 4-[4-(2-ethoxyphenoxy)butanoylamino]benzoate
CID 7901202
5-amino-N-(6-ethoxy-3-pyridinyl)hexanamide
CID 82852458
N-(6-methoxy-3-pyridinyl)-4-phenylbutanamide
CID 52615794
N-[6-(2,4-dimethylphenoxy)-3-pyridinyl]hexanamide
CID 42691192
5-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119255160
4-[4-(2-ethoxyphenoxy)butanoylamino]-2-methylbenzoic acid
CID 119240265

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid (CID 39194137) is 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid is CCOc1ccccc1Oc1ccc(NC(=O)CCC(=O)O)cn1.
What is the InChIKey of 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is JQUJJPDNPKWGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-2-23-13-5-3-4-6-14(13)24-16-9-7-12(11-18-16)19-15(20)8-10-17(21)22/h3-7,9,11H,2,8,10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid?
4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 330.34 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(2-ethoxyphenoxy)-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 39194137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).