[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate

C20H19ClN4O6 — CID 16578280

IUPAC[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2cc(Cl)c(N)cc2OC)n1
InChIInChI=1S/C20H19ClN4O6/c1-28-15-6-4-3-5-14(15)23-18(26)9-17-24-19(31-25-17)10-30-20(27)11-7-12(21)13(22)8-16(11)29-2/h3-8H,9-10,22H2,1-2H3,(H,23,26)
InChIKeyVWVFBQBFIYCJHL-UHFFFAOYSA-N
MW446.85 g/mol
LogP2.86
Rot. Bonds8

About [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 16578280) has the molecular formula C20H19ClN4O6 and a molecular weight of 446.85 g/mol. Its IUPAC name is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID16578280
Molecular FormulaC20H19ClN4O6
Molecular Weight446.85 g/mol
Exact Mass446.10
IUPAC Name[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1ccccc1NC(=O)Cc1noc(COC(=O)c2cc(Cl)c(N)cc2OC)n1
InChIInChI=1S/C20H19ClN4O6/c1-28-15-6-4-3-5-14(15)23-18(26)9-17-24-19(31-25-17)10-30-20(27)11-7-12(21)13(22)8-16(11)29-2/h3-8H,9-10,22H2,1-2H3,(H,23,26)
InChIKeyVWVFBQBFIYCJHL-UHFFFAOYSA-N
XLogP2.86
TPSA138.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 2450914
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorophenyl)-5-methylpyrazole-4-carboxylate
CID 43043772
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 27535184
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 4-amino-5-chloro-2-methoxybenzoate
CID 18147366
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-methylbutanoate
CID 46519923
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 2-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 30125309
2-[5-[(5,7-dichloro-2-methylquinolin-8-yl)oxymethyl]-1,2,4-oxadiazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 27010848
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 42978704
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 30507124
[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55540086
[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2385710

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate (CID 16578280) is [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate is COc1ccccc1NC(=O)Cc1noc(COC(=O)c2cc(Cl)c(N)cc2OC)n1.
What is the InChIKey of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is VWVFBQBFIYCJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O6/c1-28-15-6-4-3-5-14(15)23-18(26)9-17-24-19(31-25-17)10-30-20(27)11-7-12(21)13(22)8-16(11)29-2/h3-8H,9-10,22H2,1-2H3,(H,23,26).
What are the key properties of [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate?
[3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 446.85 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-methoxyanilino)-2-oxoethyl]-1,2,4-oxadiazol-5-yl]methyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16578280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).