N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide

C13H14N3O3+ — CID 53275531

IUPACN-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1on[n+](CCc2ccccc2)c1C=O
InChIInChI=1S/C13H13N3O3/c1-10(18)14-13-12(9-17)16(15-19-13)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1
InChIKeyHZAKITUTOZMLCI-UHFFFAOYSA-O
MW260.27 g/mol
LogP0.98
Rot. Bonds5

About N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide

N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide (PubChem CID 53275531) has the molecular formula C13H14N3O3+ and a molecular weight of 260.27 g/mol. Its IUPAC name is N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
PubChem CID53275531
Molecular FormulaC13H14N3O3+
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC NameN-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
SMILESCC(=O)Nc1on[n+](CCc2ccccc2)c1C=O
InChIInChI=1S/C13H13N3O3/c1-10(18)14-13-12(9-17)16(15-19-13)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1
InChIKeyHZAKITUTOZMLCI-UHFFFAOYSA-O
XLogP0.98
TPSA76.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-(2-phenylethyl)oxadiazol-3-ium-5-amine
CID 54440226
2-chloro-N-[3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide
CID 53275535
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-[4-(1-hydroxyethyl)-3-[(4-methylphenyl)methyl]oxadiazol-3-ium-5-yl]acetamide
CID 53274842
2-phenylethyl 2-acetamidobenzoate
CID 150228635
N-methyl-9-phenylnonanamide
CID 118028570
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296
N-(4-acetamidophenyl)-2-(3-phenylpropylamino)acetamide
CID 109005083
5-phenylpentan-2-one
CID 16701
methyl acetate;phenylmethanol
CID 174674344
N-(8-phenyloct-2-enyl)acetamide
CID 123336500
4-phenyl-1-trimethylsilylbutan-1-one
CID 11138658

Frequently Asked Questions

What is the IUPAC name of N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
The IUPAC name of N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide (CID 53275531) is N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide.
What is the SMILES notation for N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
The canonical SMILES for N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide is CC(=O)Nc1on[n+](CCc2ccccc2)c1C=O.
What is the InChIKey of N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
The InChIKey is HZAKITUTOZMLCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13N3O3/c1-10(18)14-13-12(9-17)16(15-19-13)8-7-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3/p+1.
What are the key properties of N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide?
N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide has a molecular weight of 260.27 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-formyl-3-(2-phenylethyl)oxadiazol-3-ium-5-yl]acetamide is sourced from PubChem (CID 53275531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).