N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide

C15H20N4O3 — CID 19933155

IUPACN-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C15H20N4O3/c1-3-18(4-2)11-10-16-15(20)14-13(17-22-19(14)21)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,20)
InChIKeyGIYCTAQWPHCKIW-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.05
Rot. Bonds7

About N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide

N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide (PubChem CID 19933155) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
PubChem CID19933155
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C15H20N4O3/c1-3-18(4-2)11-10-16-15(20)14-13(17-22-19(14)21)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,20)
InChIKeyGIYCTAQWPHCKIW-UHFFFAOYSA-N
XLogP1.05
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide (CID 19933155) is N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide is CCN(CC)CCNC(=O)c1c(-c2ccccc2)no[n+]1[O-].
What is the InChIKey of N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
The InChIKey is GIYCTAQWPHCKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-3-18(4-2)11-10-16-15(20)14-13(17-22-19(14)21)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,16,20).
What are the key properties of N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide?
N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carboxamide is sourced from PubChem (CID 19933155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).