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

C19H21N3O5 — CID 3056171

IUPAC3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCCOc1c(OC)cc(-c2nn(CNc3ccccc3)c(=O)o2)cc1OC
InChIInChI=1S/C19H21N3O5/c1-4-26-17-15(24-2)10-13(11-16(17)25-3)18-21-22(19(23)27-18)12-20-14-8-6-5-7-9-14/h5-11,20H,4,12H2,1-3H3
InChIKeyBOPMLKOGQWOAQV-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.99
Rot. Bonds8

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

3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 3056171) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID3056171
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCCOc1c(OC)cc(-c2nn(CNc3ccccc3)c(=O)o2)cc1OC
InChIInChI=1S/C19H21N3O5/c1-4-26-17-15(24-2)10-13(11-16(17)25-3)18-21-22(19(23)27-18)12-20-14-8-6-5-7-9-14/h5-11,20H,4,12H2,1-3H3
InChIKeyBOPMLKOGQWOAQV-UHFFFAOYSA-N
XLogP2.99
TPSA87.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one (CID 3056171) is 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one is CCOc1c(OC)cc(-c2nn(CNc3ccccc3)c(=O)o2)cc1OC.
What is the InChIKey of 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is BOPMLKOGQWOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-4-26-17-15(24-2)10-13(11-16(17)25-3)18-21-22(19(23)27-18)12-20-14-8-6-5-7-9-14/h5-11,20H,4,12H2,1-3H3.
What are the key properties of 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one?
3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 371.39 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(anilinomethyl)-5-(4-ethoxy-3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 3056171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).