4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C16H14N6O2 — CID 134080594

IUPAC4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1cccc(Oc2ccccc2)c1)c1nonc1N
InChIInChI=1S/C16H14N6O2/c17-15(14-16(18)22-24-21-14)20-19-10-11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-10H,(H2,17,20)(H2,18,22)/b19-10+
InChIKeyCLKCIYOGUHMMEK-VXLYETTFSA-N
MW322.33 g/mol
LogP2.18
Rot. Bonds5

About 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 134080594) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID134080594
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\N=C\c1cccc(Oc2ccccc2)c1)c1nonc1N
InChIInChI=1S/C16H14N6O2/c17-15(14-16(18)22-24-21-14)20-19-10-11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-10H,(H2,17,20)(H2,18,22)/b19-10+
InChIKeyCLKCIYOGUHMMEK-VXLYETTFSA-N
XLogP2.18
TPSA124.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390
4-amino-N'-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6850962
4-amino-N'-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 11836695
4-amino-N'-[(4-fluorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 4068250
2-[[3-(4-aminophenoxy)phenyl]methylideneamino]guanidine
CID 168591305
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
4-amino-N'-[(4-ethylphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 43834602
4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 46500092
4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 44662339
4-amino-N'-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 6036961
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3124553

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 134080594) is 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\N=C\c1cccc(Oc2ccccc2)c1)c1nonc1N.
What is the InChIKey of 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CLKCIYOGUHMMEK-VXLYETTFSA-N. The full InChI is InChI=1S/C16H14N6O2/c17-15(14-16(18)22-24-21-14)20-19-10-11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-10H,(H2,17,20)(H2,18,22)/b19-10+.
What are the key properties of 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 322.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 134080594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).