[2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate

C17H23N3O3 — CID 50955741

IUPAC[2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate
SMILESCCC(NCc1cc(C)c(OC(C)=O)c(C)c1)c1nc(C)no1
InChIInChI=1S/C17H23N3O3/c1-6-15(17-19-12(4)20-23-17)18-9-14-7-10(2)16(11(3)8-14)22-13(5)21/h7-8,15,18H,6,9H2,1-5H3
InChIKeyOWJRPASWMJKOPI-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.16
Rot. Bonds6

About [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate

[2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate (PubChem CID 50955741) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate
PubChem CID50955741
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name[2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate
SMILESCCC(NCc1cc(C)c(OC(C)=O)c(C)c1)c1nc(C)no1
InChIInChI=1S/C17H23N3O3/c1-6-15(17-19-12(4)20-23-17)18-9-14-7-10(2)16(11(3)8-14)22-13(5)21/h7-8,15,18H,6,9H2,1-5H3
InChIKeyOWJRPASWMJKOPI-UHFFFAOYSA-N
XLogP3.16
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate?
The IUPAC name of [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate (CID 50955741) is [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate.
What is the SMILES notation for [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate?
The canonical SMILES for [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate is CCC(NCc1cc(C)c(OC(C)=O)c(C)c1)c1nc(C)no1.
What is the InChIKey of [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate?
The InChIKey is OWJRPASWMJKOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-6-15(17-19-12(4)20-23-17)18-9-14-7-10(2)16(11(3)8-14)22-13(5)21/h7-8,15,18H,6,9H2,1-5H3.
What are the key properties of [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate?
[2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate has a molecular weight of 317.39 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[[1-(3-methyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]phenyl] acetate is sourced from PubChem (CID 50955741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).