4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

C12H14N6O3 — CID 136859038

IUPAC4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCCOc1cc(/C=N\N=C(N)c2nonc2N)ccc1O
InChIInChI=1S/C12H14N6O3/c1-2-20-9-5-7(3-4-8(9)19)6-15-16-11(13)10-12(14)18-21-17-10/h3-6,19H,2H2,1H3,(H2,13,16)(H2,14,18)/b15-6-
InChIKeyNRPHAPLNIOYHBK-UUASQNMZSA-N
MW290.28 g/mol
LogP0.50
Rot. Bonds5

About 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide

4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 136859038) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID136859038
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCCOc1cc(/C=N\N=C(N)c2nonc2N)ccc1O
InChIInChI=1S/C12H14N6O3/c1-2-20-9-5-7(3-4-8(9)19)6-15-16-11(13)10-12(14)18-21-17-10/h3-6,19H,2H2,1H3,(H2,13,16)(H2,14,18)/b15-6-
InChIKeyNRPHAPLNIOYHBK-UUASQNMZSA-N
XLogP0.50
TPSA145.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135698983
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3124553
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 91945201
4-amino-N'-[(4-ethylphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 43834602
4-amino-N'-[(4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 2841390
4-amino-N'-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 46500092
4-amino-N'-[(4-fluorophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 4068250
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'-[[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3623203
4-amino-N'-[(E)-[3-ethoxy-4-hydroxy-5-[(3-nitrophenyl)diazenyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135698982

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 136859038) is 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is CCOc1cc(/C=N\N=C(N)c2nonc2N)ccc1O.
What is the InChIKey of 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NRPHAPLNIOYHBK-UUASQNMZSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-2-20-9-5-7(3-4-8(9)19)6-15-16-11(13)10-12(14)18-21-17-10/h3-6,19H,2H2,1H3,(H2,13,16)(H2,14,18)/b15-6-.
What are the key properties of 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 290.28 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 136859038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).