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

C16H21N3O4 — CID 122029274

IUPAC3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid
SMILESCCOC(C)c1noc(CN(C)Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H21N3O4/c1-4-22-11(2)15-17-14(23-18-15)10-19(3)9-12-6-5-7-13(8-12)16(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyLRXUGLOJXNICQC-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.50
Rot. Bonds8

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

3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 122029274) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid
PubChem CID122029274
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid
SMILESCCOC(C)c1noc(CN(C)Cc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C16H21N3O4/c1-4-22-11(2)15-17-14(23-18-15)10-19(3)9-12-6-5-7-13(8-12)16(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21)
InChIKeyLRXUGLOJXNICQC-UHFFFAOYSA-N
XLogP2.50
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[[methyl-[[3-[1-(2-methylpropoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]amino]methyl]benzoic acid
CID 122029372
5-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 119186927
N-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3H-benzimidazole-5-carboxamide
CID 71869742
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
(1R)-1-[3-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanol
CID 97029342
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
2,6-dichloro-N-[[3-[(1S)-1-ethoxyethyl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 96523969
3-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]benzoic acid
CID 43526411
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
3-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]benzoic acid
CID 54940692
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid (CID 122029274) is 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid is CCOC(C)c1noc(CN(C)Cc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid?
The InChIKey is LRXUGLOJXNICQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-4-22-11(2)15-17-14(23-18-15)10-19(3)9-12-6-5-7-13(8-12)16(20)21/h5-8,11H,4,9-10H2,1-3H3,(H,20,21).
What are the key properties of 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid?
3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 122029274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).