2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid

C15H19N3O4 — CID 46992181

IUPAC2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
SMILESCCN(Cc1nc(COC)no1)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H19N3O4/c1-3-18(9-14-16-13(10-21-2)17-22-14)8-11-6-4-5-7-12(11)15(19)20/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyMKZYQLRVTUXKOQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.94
Rot. Bonds8

About 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid

2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid (PubChem CID 46992181) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
PubChem CID46992181
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
SMILESCCN(Cc1nc(COC)no1)Cc1ccccc1C(=O)O
InChIInChI=1S/C15H19N3O4/c1-3-18(9-14-16-13(10-21-2)17-22-14)8-11-6-4-5-7-12(11)15(19)20/h4-7H,3,8-10H2,1-2H3,(H,19,20)
InChIKeyMKZYQLRVTUXKOQ-UHFFFAOYSA-N
XLogP1.94
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid (CID 46992181) is 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid is CCN(Cc1nc(COC)no1)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
The InChIKey is MKZYQLRVTUXKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-3-18(9-14-16-13(10-21-2)17-22-14)8-11-6-4-5-7-12(11)15(19)20/h4-7H,3,8-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid?
2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 46992181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).