3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one

C12H16N3O2+ — CID 53274135

IUPAC3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
SMILESC[n+]1[nH]oc(=O)c1CNCCc1ccccc1
InChIInChI=1S/C12H15N3O2/c1-15-11(12(16)17-14-15)9-13-8-7-10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3/p+1
InChIKeyPZWHBWDOHMLDKS-UHFFFAOYSA-O
MW234.28 g/mol
LogP0.12
Rot. Bonds5

About 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one

3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one (PubChem CID 53274135) has the molecular formula C12H16N3O2+ and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
PubChem CID53274135
Molecular FormulaC12H16N3O2+
Molecular Weight234.28 g/mol
Exact Mass234.12
IUPAC Name3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one
SMILESC[n+]1[nH]oc(=O)c1CNCCc1ccccc1
InChIInChI=1S/C12H15N3O2/c1-15-11(12(16)17-14-15)9-13-8-7-10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3/p+1
InChIKeyPZWHBWDOHMLDKS-UHFFFAOYSA-O
XLogP0.12
TPSA61.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one (CID 53274135) is 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one is C[n+]1[nH]oc(=O)c1CNCCc1ccccc1.
What is the InChIKey of 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
The InChIKey is PZWHBWDOHMLDKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N3O2/c1-15-11(12(16)17-14-15)9-13-8-7-10-5-3-2-4-6-10/h2-6,13H,7-9H2,1H3/p+1.
What are the key properties of 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one?
3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one has a molecular weight of 234.28 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-phenylethylamino)methyl]-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 53274135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).