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

C13H15N3O3 — CID 60838393

IUPAC3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
SMILESCc1nc(CN(CCC(=O)O)c2ccccc2)no1
InChIInChI=1S/C13H15N3O3/c1-10-14-12(15-19-10)9-16(8-7-13(17)18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeySURNGEPMOITOGJ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.86
Rot. Bonds6

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

3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid (PubChem CID 60838393) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
PubChem CID60838393
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid
SMILESCc1nc(CN(CCC(=O)O)c2ccccc2)no1
InChIInChI=1S/C13H15N3O3/c1-10-14-12(15-19-10)9-16(8-7-13(17)18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)
InChIKeySURNGEPMOITOGJ-UHFFFAOYSA-N
XLogP1.86
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-phenylacetamide
CID 110425470
3-[N-[(2-methylpyrazol-3-yl)methyl]anilino]propanoic acid
CID 65059465
3-[N-[(3-methyl-2-pyridinyl)methyl]anilino]propanoic acid
CID 115982199
1-benzyl-1-(2-hydroxyethyl)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
CID 111507733
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
3-[N-(1,2-oxazol-4-ylmethyl)anilino]propanoic acid
CID 60873648
2-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]-N-(2-phenylethyl)acetamide
CID 91841217
2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol
CID 120750422
3-[N-[(2,6-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839248
3-[N-(2-bromoprop-2-enyl)anilino]propanoic acid
CID 60873032
2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]acetic acid
CID 106415961
N,N'-bis[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,N'-diphenylethane-1,2-diamine
CID 71866216

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid (CID 60838393) is 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid is Cc1nc(CN(CCC(=O)O)c2ccccc2)no1.
What is the InChIKey of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
The InChIKey is SURNGEPMOITOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10-14-12(15-19-10)9-16(8-7-13(17)18)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18).
What are the key properties of 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid?
3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 60838393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).