3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid

C17H23NO5 — CID 120535508

IUPAC3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
SMILESO=C(CCOC1CCOCC1)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H23NO5/c19-16(7-11-23-15-5-9-22-10-6-15)18-8-4-13-2-1-3-14(12-13)17(20)21/h1-3,12,15H,4-11H2,(H,18,19)(H,20,21)
InChIKeyQLJRXVQBTVIUND-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.63
Rot. Bonds8

About 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid

3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid (PubChem CID 120535508) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
PubChem CID120535508
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid
SMILESO=C(CCOC1CCOCC1)NCCc1cccc(C(=O)O)c1
InChIInChI=1S/C17H23NO5/c19-16(7-11-23-15-5-9-22-10-6-15)18-8-4-13-2-1-3-14(12-13)17(20)21/h1-3,12,15H,4-11H2,(H,18,19)(H,20,21)
InChIKeyQLJRXVQBTVIUND-UHFFFAOYSA-N
XLogP1.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[3-(oxan-4-yloxy)propanoylamino]methyl]benzoic acid
CID 119353332
3-[2-(3-cyclopentylpropanoylamino)ethyl]benzoic acid
CID 63793330
N-[2-(3-methylphenyl)ethyl]-3-piperidin-4-yloxypropanamide
CID 63903931
3-[2-[[(3S)-oxane-3-carbonyl]amino]ethyl]benzoic acid
CID 129379154
3-[2-(oxane-3-carbonylamino)ethyl]benzoic acid
CID 63794571
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125
3-[2-(oxan-3-ylcarbamoylamino)ethyl]benzoic acid
CID 63793356
3-[2-(oxane-2-carbonylamino)ethyl]benzoic acid
CID 63795107
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
CID 120700725
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816
3-[2-[[(2S,5S)-5-methyloxolane-2-carbonyl]amino]ethyl]benzoic acid
CID 124591584

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid (CID 120535508) is 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid is O=C(CCOC1CCOCC1)NCCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid?
The InChIKey is QLJRXVQBTVIUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c19-16(7-11-23-15-5-9-22-10-6-15)18-8-4-13-2-1-3-14(12-13)17(20)21/h1-3,12,15H,4-11H2,(H,18,19)(H,20,21).
What are the key properties of 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid?
3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid has a molecular weight of 321.37 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(oxan-4-yloxy)propanoylamino]ethyl]benzoic acid is sourced from PubChem (CID 120535508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).