3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid

C14H17N3O4 — CID 106419734

IUPAC3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
SMILESCc1noc(CCNCCOc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H17N3O4/c1-10-16-13(21-17-10)5-6-15-7-8-20-12-4-2-3-11(9-12)14(18)19/h2-4,9,15H,5-8H2,1H3,(H,18,19)
InChIKeyBULMBRNVTIBIEF-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.29
Rot. Bonds8

About 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid

3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid (PubChem CID 106419734) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
PubChem CID106419734
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
SMILESCc1noc(CCNCCOc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C14H17N3O4/c1-10-16-13(21-17-10)5-6-15-7-8-20-12-4-2-3-11(9-12)14(18)19/h2-4,9,15H,5-8H2,1H3,(H,18,19)
InChIKeyBULMBRNVTIBIEF-UHFFFAOYSA-N
XLogP1.29
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 3-propoxybenzoate
CID 60518657
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
CID 103258287
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
CID 103243274
N-[(3-ethoxyphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103647923
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
N-(3-methoxyphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetamide
CID 106417232
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid (CID 106419734) is 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid is Cc1noc(CCNCCOc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid?
The InChIKey is BULMBRNVTIBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-10-16-13(21-17-10)5-6-15-7-8-20-12-4-2-3-11(9-12)14(18)19/h2-4,9,15H,5-8H2,1H3,(H,18,19).
What are the key properties of 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid?
3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid is sourced from PubChem (CID 106419734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).