3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

C19H21N3O6 — CID 3056157

IUPAC3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1ccccc1NCn1nc(-c2cc(OC)c(OC)c(OC)c2)oc1=O
InChIInChI=1S/C19H21N3O6/c1-24-14-8-6-5-7-13(14)20-11-22-19(23)28-18(21-22)12-9-15(25-2)17(27-4)16(10-12)26-3/h5-10,20H,11H2,1-4H3
InChIKeySGQFDQMXGNHJJY-UHFFFAOYSA-N
MW387.39 g/mol
LogP2.61
Rot. Bonds8

About 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 3056157) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID3056157
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1ccccc1NCn1nc(-c2cc(OC)c(OC)c(OC)c2)oc1=O
InChIInChI=1S/C19H21N3O6/c1-24-14-8-6-5-7-13(14)20-11-22-19(23)28-18(21-22)12-9-15(25-2)17(27-4)16(10-12)26-3/h5-10,20H,11H2,1-4H3
InChIKeySGQFDQMXGNHJJY-UHFFFAOYSA-N
XLogP2.61
TPSA96.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (CID 3056157) is 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is COc1ccccc1NCn1nc(-c2cc(OC)c(OC)c(OC)c2)oc1=O.
What is the InChIKey of 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is SGQFDQMXGNHJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-24-14-8-6-5-7-13(14)20-11-22-19(23)28-18(21-22)12-9-15(25-2)17(27-4)16(10-12)26-3/h5-10,20H,11H2,1-4H3.
What are the key properties of 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 387.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyanilino)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3056157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).