4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

C14H19N3O3 — CID 136904374

IUPAC4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCN(CC)CCc1noc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H19N3O3/c1-3-17(4-2)8-7-13-15-14(20-16-13)10-5-6-11(18)12(19)9-10/h5-6,9,18-19H,3-4,7-8H2,1-2H3
InChIKeyCPILNWYAKNRIGY-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.03
Rot. Bonds6

About 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol

4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (PubChem CID 136904374) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
PubChem CID136904374
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
SMILESCCN(CC)CCc1noc(-c2ccc(O)c(O)c2)n1
InChIInChI=1S/C14H19N3O3/c1-3-17(4-2)8-7-13-15-14(20-16-13)10-5-6-11(18)12(19)9-10/h5-6,9,18-19H,3-4,7-8H2,1-2H3
InChIKeyCPILNWYAKNRIGY-UHFFFAOYSA-N
XLogP2.03
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The IUPAC name of 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol (CID 136904374) is 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The canonical SMILES for 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is CCN(CC)CCc1noc(-c2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
The InChIKey is CPILNWYAKNRIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-17(4-2)8-7-13-15-14(20-16-13)10-5-6-11(18)12(19)9-10/h5-6,9,18-19H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol?
4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol has a molecular weight of 277.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol is sourced from PubChem (CID 136904374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).