N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine

C18H18N4O2 — CID 15954310

IUPACN-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
SMILESC/C(=N\OCc1nnc(NCc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-14(16-10-6-3-7-11-16)22-23-13-17-20-21-18(24-17)19-12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,19,21)/b22-14+
InChIKeyKDIHMXLOAPUOJS-HYARGMPZSA-N
MW322.37 g/mol
LogP3.62
Rot. Bonds7

About N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine

N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 15954310) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
PubChem CID15954310
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC NameN-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
SMILESC/C(=N\OCc1nnc(NCc2ccccc2)o1)c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-14(16-10-6-3-7-11-16)22-23-13-17-20-21-18(24-17)19-12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,19,21)/b22-14+
InChIKeyKDIHMXLOAPUOJS-HYARGMPZSA-N
XLogP3.62
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(ethoxymethyl)-N-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-amine
CID 84596958
N-phenyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
CID 15953922
1,1-diphenyl-N-[[5-(1-piperidyl)-1,3,4-oxadiazol-2-yl]methoxy]methanimine
CID 15954158
1-phenyl-N-[[5-(1-piperidyl)-1,3,4-oxadiazol-2-yl]methoxy]ethanimine
CID 15954159
5-[(benzhydrylideneamino)oxymethyl]-N-benzyl-1,3,4-oxadiazol-2-amine
CID 15954172
5-[2-(benzhydrylideneamino)oxyethyl]-N-benzyl-1,3,4-oxadiazol-2-amine
CID 15954311
N-benzyl-5-[2-[(E)-1-phenylethylideneamino]oxyethyl]-1,3,4-oxadiazol-2-amine
CID 15954312
N-allyl-5-[(benzhydrylideneamino)oxymethyl]-1,3,4-oxadiazol-2-amine
CID 15954316
N-allyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine
CID 15954317
N-allyl-5-[2-(benzhydrylideneamino)oxyethyl]-1,3,4-oxadiazol-2-amine
CID 15954318
N-(2,4-difluorobenzyl)-5-(methoxymethyl)-1,3,4-oxadiazol-2-amine
CID 137343553
5-(aminomethyl)-N-benzhydryl-1,3,4-oxadiazol-2-amine
CID 106966021

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine (CID 15954310) is N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine is C/C(=N\OCc1nnc(NCc2ccccc2)o1)c1ccccc1.
What is the InChIKey of N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is KDIHMXLOAPUOJS-HYARGMPZSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-14(16-10-6-3-7-11-16)22-23-13-17-20-21-18(24-17)19-12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,19,21)/b22-14+.
What are the key properties of N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine?
N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 322.37 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[[(E)-1-phenylethylideneamino]oxymethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 15954310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).