N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide

C12H14N3O3+ — CID 53275257

IUPACN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide
SMILESCOCC[n+]1cc(NC(=O)c2ccccc2)on1
InChIInChI=1S/C12H13N3O3/c1-17-8-7-15-9-11(18-14-15)13-12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/p+1
InChIKeyLXXXCQHJSGOZCY-UHFFFAOYSA-O
MW248.26 g/mol
LogP0.86
Rot. Bonds5

About N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide

N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide (PubChem CID 53275257) has the molecular formula C12H14N3O3+ and a molecular weight of 248.26 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide
PubChem CID53275257
Molecular FormulaC12H14N3O3+
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC NameN-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide
SMILESCOCC[n+]1cc(NC(=O)c2ccccc2)on1
InChIInChI=1S/C12H13N3O3/c1-17-8-7-15-9-11(18-14-15)13-12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/p+1
InChIKeyLXXXCQHJSGOZCY-UHFFFAOYSA-O
XLogP0.86
TPSA68.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-pyridin-2-ylsulfanylacetamide
CID 53295755
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295885
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295635
2-[(4E)-4-[(2,3-dimethoxyphenyl)methylidene]-5-oxo-1-phenylimidazol-2-yl]sulfanyl-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295695
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53295889
(2S)-2-benzamido-3-methoxypropanoic acid
CID 54400188
4-benzamido-N-(1-methoxypropan-2-yl)benzamide
CID 17153292
N-[6-(2-methylpropylamino)pyridazin-3-yl]benzamide
CID 113038445
N-[4-(3-methoxypropylamino)phenyl]benzamide
CID 112981031
N-[(2R)-1-methoxybutan-2-yl]benzamide
CID 40538172
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
4-(2-methoxyethoxy)-N-phenylbenzamide
CID 15943269

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide?
The IUPAC name of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide (CID 53275257) is N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide?
The canonical SMILES for N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide is COCC[n+]1cc(NC(=O)c2ccccc2)on1.
What is the InChIKey of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide?
The InChIKey is LXXXCQHJSGOZCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3O3/c1-17-8-7-15-9-11(18-14-15)13-12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3/p+1.
What are the key properties of N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide?
N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide has a molecular weight of 248.26 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]benzamide is sourced from PubChem (CID 53275257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).