3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C15H17N3O4 — CID 2561661

IUPAC3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1cccc(NC(=O)Cc2noc(CCC(=O)O)n2)c1C
InChIInChI=1S/C15H17N3O4/c1-9-4-3-5-11(10(9)2)16-13(19)8-12-17-14(22-18-12)6-7-15(20)21/h3-5H,6-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyRTOIFSNDSOAJMY-UHFFFAOYSA-N
MW303.32 g/mol
LogP1.88
Rot. Bonds6

About 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 2561661) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID2561661
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1cccc(NC(=O)Cc2noc(CCC(=O)O)n2)c1C
InChIInChI=1S/C15H17N3O4/c1-9-4-3-5-11(10(9)2)16-13(19)8-12-17-14(22-18-12)6-7-15(20)21/h3-5H,6-8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyRTOIFSNDSOAJMY-UHFFFAOYSA-N
XLogP1.88
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(2,3-dimethylphenyl)propanamide
CID 3159518
N-(2,3-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809708
N-(2,3-dimethylphenyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 23612290
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
2-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-(2,5-dimethylphenyl)acetamide
CID 43819055
N-(2-methylphenyl)-3-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 100761406
N-(2,3-dimethylphenyl)-2-(2H-tetrazol-5-yl)acetamide
CID 110499379
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
N-(3-chloro-2-methylphenyl)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100757053
N-(2-ethylphenyl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758721
N-(3-chloro-2-methylphenyl)-2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]acetamide
CID 27210520
N-(2,3-dimethylphenyl)-2-naphthalen-1-ylacetamide
CID 1228165

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 2561661) is 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid is Cc1cccc(NC(=O)Cc2noc(CCC(=O)O)n2)c1C.
What is the InChIKey of 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is RTOIFSNDSOAJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-9-4-3-5-11(10(9)2)16-13(19)8-12-17-14(22-18-12)6-7-15(20)21/h3-5H,6-8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 2561661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).