[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate

C19H19N3O3 — CID 8533566

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H19N3O3/c1-13-6-4-5-7-16(13)18-20-17(25-21-18)12-24-19(23)14-8-10-15(11-9-14)22(2)3/h4-11H,12H2,1-3H3
InChIKeyBJLUQJZUCXMJKT-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.47
Rot. Bonds5

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

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate (PubChem CID 8533566) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
PubChem CID8533566
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
SMILESCc1ccccc1-c1noc(COC(=O)c2ccc(N(C)C)cc2)n1
InChIInChI=1S/C19H19N3O3/c1-13-6-4-5-7-16(13)18-20-17(25-21-18)12-24-19(23)14-8-10-15(11-9-14)22(2)3/h4-11H,12H2,1-3H3
InChIKeyBJLUQJZUCXMJKT-UHFFFAOYSA-N
XLogP3.47
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(1,3-dithian-2-yl)benzoate
CID 8595642
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 40738912
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(furan-2-carbonylamino)benzoate
CID 8909683
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 6-morpholin-4-ylpyridine-3-carboxylate
CID 18140195
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406948
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55444884
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 8825387
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 8607712
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-bromo-2-hydroxybenzoate
CID 8022063
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681084
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate (CID 8533566) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate is Cc1ccccc1-c1noc(COC(=O)c2ccc(N(C)C)cc2)n1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate?
The InChIKey is BJLUQJZUCXMJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13-6-4-5-7-16(13)18-20-17(25-21-18)12-24-19(23)14-8-10-15(11-9-14)22(2)3/h4-11H,12H2,1-3H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate has a molecular weight of 337.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 8533566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).