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

C13H14ClN3O3 — CID 60834804

IUPAC2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid
SMILESCCc1noc(CN(CC(=O)O)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H14ClN3O3/c1-2-11-15-12(20-16-11)7-17(8-13(18)19)10-5-3-4-9(14)6-10/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyPLIFBIOWCUIACP-UHFFFAOYSA-N
MW295.73 g/mol
LogP2.38
Rot. Bonds6

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

2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid (PubChem CID 60834804) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid
PubChem CID60834804
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid
SMILESCCc1noc(CN(CC(=O)O)c2cccc(Cl)c2)n1
InChIInChI=1S/C13H14ClN3O3/c1-2-11-15-12(20-16-11)7-17(8-13(18)19)10-5-3-4-9(14)6-10/h3-6H,2,7-8H2,1H3,(H,18,19)
InChIKeyPLIFBIOWCUIACP-UHFFFAOYSA-N
XLogP2.38
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N'-bis[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N,N'-diphenylethane-1,2-diamine
CID 71866216
2-[3-chloro-N-[(2-ethylpyrazol-3-yl)methyl]anilino]acetic acid
CID 114557924
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]acetic acid
CID 43442230
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-[N-[(3-bromofuran-2-yl)methyl]-3-chloroanilino]acetic acid
CID 106889515
3-(3-chlorophenoxy)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropan-1-amine
CID 52679753
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]anilino]acetic acid
CID 64771145
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
CID 114525879
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid (CID 60834804) is 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid is CCc1noc(CN(CC(=O)O)c2cccc(Cl)c2)n1.
What is the InChIKey of 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid?
The InChIKey is PLIFBIOWCUIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3/c1-2-11-15-12(20-16-11)7-17(8-13(18)19)10-5-3-4-9(14)6-10/h3-6H,2,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid?
2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid has a molecular weight of 295.73 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]anilino]acetic acid is sourced from PubChem (CID 60834804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).