4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid

C14H19NO5 — CID 103245358

IUPAC4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
SMILESCCOC(=O)CCNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-2-19-13(16)7-8-15-9-10-20-12-5-3-11(4-6-12)14(17)18/h3-6,15H,2,7-10H2,1H3,(H,17,18)
InChIKeyCZSHZIBWPCCKQD-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.31
Rot. Bonds9

About 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid

4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid (PubChem CID 103245358) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
PubChem CID103245358
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid
SMILESCCOC(=O)CCNCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19NO5/c1-2-19-13(16)7-8-15-9-10-20-12-5-3-11(4-6-12)14(17)18/h3-6,15H,2,7-10H2,1H3,(H,17,18)
InChIKeyCZSHZIBWPCCKQD-UHFFFAOYSA-N
XLogP1.31
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.31
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

ethyl 3-(2-phenoxyethylamino)propanoate
CID 60647928
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
3-[2-(4-ethoxyphenoxy)ethylamino]propanoic acid
CID 43386866
4-[2-[(2-hydroxy-2-methylbutyl)amino]ethoxy]benzoic acid
CID 103253499
4-[2-[[2-ethyl-2-(hydroxymethyl)butyl]amino]ethoxy]benzoic acid
CID 106257501
ethyl 4-[2-(4-cyanophenoxy)ethylamino]butanoate
CID 60687882
4-[2-[2-(2-amino-2-oxoethoxy)ethylamino]ethoxy]benzoic acid
CID 106238465
4-[2-(2-cyclopropylethylamino)ethoxy]benzoic acid
CID 103255061
4-[2-[(2-methyl-2-methylsulfonylpropyl)amino]ethoxy]benzoic acid
CID 103256246
4-[2-[(3-methyl-2-propan-2-ylbutyl)amino]ethoxy]benzoic acid
CID 103268744
4-(3-hydrazinyl-3-oxopropoxy)benzoic acid
CID 23136072
4-[2-[(2,5-dimethylpyrrol-1-yl)amino]ethoxy]benzoic acid
CID 103255829

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid (CID 103245358) is 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid is CCOC(=O)CCNCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid?
The InChIKey is CZSHZIBWPCCKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-2-19-13(16)7-8-15-9-10-20-12-5-3-11(4-6-12)14(17)18/h3-6,15H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid?
4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-ethoxy-3-oxopropyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 103245358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).