3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

C18H19N3O5 — CID 3056156

IUPAC3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2nn(CNc3ccccc3)c(=O)o2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5/c1-23-14-9-12(10-15(24-2)16(14)25-3)17-20-21(18(22)26-17)11-19-13-7-5-4-6-8-13/h4-10,19H,11H2,1-3H3
InChIKeySJIOKEIAEGAAJH-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.60
Rot. Bonds7

About 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one

3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 3056156) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID3056156
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Name3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2nn(CNc3ccccc3)c(=O)o2)cc(OC)c1OC
InChIInChI=1S/C18H19N3O5/c1-23-14-9-12(10-15(24-2)16(14)25-3)17-20-21(18(22)26-17)11-19-13-7-5-4-6-8-13/h4-10,19H,11H2,1-3H3
InChIKeySJIOKEIAEGAAJH-UHFFFAOYSA-N
XLogP2.60
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one (CID 3056156) is 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is COc1cc(-c2nn(CNc3ccccc3)c(=O)o2)cc(OC)c1OC.
What is the InChIKey of 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is SJIOKEIAEGAAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-23-14-9-12(10-15(24-2)16(14)25-3)17-20-21(18(22)26-17)11-19-13-7-5-4-6-8-13/h4-10,19H,11H2,1-3H3.
What are the key properties of 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one?
3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 357.37 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3056156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).