[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate

C19H19N3O3 — CID 16611330

IUPAC[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
SMILESCCc1ccc(-c2noc(COC(=O)c3ccccc3NC)n2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-13-8-10-14(11-9-13)18-21-17(25-22-18)12-24-19(23)15-6-4-5-7-16(15)20-2/h4-11,20H,3,12H2,1-2H3
InChIKeyIOFJYKXNXPBNJI-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.70
Rot. Bonds6

About [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate (PubChem CID 16611330) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate.

Molecular Properties

Compound Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
PubChem CID16611330
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate
SMILESCCc1ccc(-c2noc(COC(=O)c3ccccc3NC)n2)cc1
InChIInChI=1S/C19H19N3O3/c1-3-13-8-10-14(11-9-13)18-21-17(25-22-18)12-24-19(23)15-6-4-5-7-16(15)20-2/h4-11,20H,3,12H2,1-2H3
InChIKeyIOFJYKXNXPBNJI-UHFFFAOYSA-N
XLogP3.70
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-3-methylbenzoate
CID 16611757
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxybenzoate
CID 16540219
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504722
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 8837591
1-O-methyl 2-O-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl] benzene-1,2-dicarboxylate
CID 56504594
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-2-fluorobenzoate
CID 9388074
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848789
(3-ethyl-1,2,4-oxadiazol-5-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55540086

Frequently Asked Questions

What is the IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate?
The IUPAC name of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate (CID 16611330) is [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate.
What is the SMILES notation for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate?
The canonical SMILES for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate is CCc1ccc(-c2noc(COC(=O)c3ccccc3NC)n2)cc1.
What is the InChIKey of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate?
The InChIKey is IOFJYKXNXPBNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-3-13-8-10-14(11-9-13)18-21-17(25-22-18)12-24-19(23)15-6-4-5-7-16(15)20-2/h4-11,20H,3,12H2,1-2H3.
What are the key properties of [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate?
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(methylamino)benzoate is sourced from PubChem (CID 16611330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).