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

C14H16ClN3O3 — CID 61011299

IUPAC3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C14H16ClN3O3/c1-2-18(8-7-13(19)20)9-12-16-14(21-17-12)10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3,(H,19,20)
InChIKeyXHJXAFSUUPKAHL-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.69
Rot. Bonds7

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

3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid (PubChem CID 61011299) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid
PubChem CID61011299
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1noc(-c2ccccc2Cl)n1
InChIInChI=1S/C14H16ClN3O3/c1-2-18(8-7-13(19)20)9-12-16-14(21-17-12)10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3,(H,19,20)
InChIKeyXHJXAFSUUPKAHL-UHFFFAOYSA-N
XLogP2.69
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid with MolForge

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Related Compounds

5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984
3-[ethyl-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino]propan-1-ol
CID 115666486
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 12551367
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43245176
3-[ethyl-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino]propanoic acid
CID 61010785
3-[ethyl(pyrimidin-2-ylmethyl)amino]propanoic acid
CID 55209592
1-[4-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]butan-1-one
CID 42879655
1-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N',N'-diethylethane-1,2-diamine
CID 104635622
3-[ethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]propanoic acid
CID 61009666
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-ethylamino]propanoic acid
CID 119191537
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(4-methoxyphenyl)propanoate
CID 31530881
[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(4-methoxyphenoxy)propanoate
CID 55545324

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid (CID 61011299) is 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1noc(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid?
The InChIKey is XHJXAFSUUPKAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-18(8-7-13(19)20)9-12-16-14(21-17-12)10-5-3-4-6-11(10)15/h3-6H,2,7-9H2,1H3,(H,19,20).
What are the key properties of 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid?
3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid has a molecular weight of 309.75 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid is sourced from PubChem (CID 61011299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).