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

C14H18N6O3 — CID 3124553

IUPAC4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCCOc1ccc(C=NN=C(N)c2nonc2N)c(OCC)c1
InChIInChI=1S/C14H18N6O3/c1-3-21-10-6-5-9(11(7-10)22-4-2)8-17-18-13(15)12-14(16)20-23-19-12/h5-8H,3-4H2,1-2H3,(H2,15,18)(H2,16,20)
InChIKeyLETNRYZYWZSWOO-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.19
Rot. Bonds7

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

4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 3124553) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID3124553
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCCOc1ccc(C=NN=C(N)c2nonc2N)c(OCC)c1
InChIInChI=1S/C14H18N6O3/c1-3-21-10-6-5-9(11(7-10)22-4-2)8-17-18-13(15)12-14(16)20-23-19-12/h5-8H,3-4H2,1-2H3,(H2,15,18)(H2,16,20)
InChIKeyLETNRYZYWZSWOO-UHFFFAOYSA-N
XLogP1.19
TPSA134.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 91945201
4-amino-N'-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 44662339
4-amino-N'-[(E)-(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135698983
4-amino-N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 136859038
4-amino-N'-[[2-(cyanomethoxy)phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 91945235
4-amino-N'-[(Z)-(4-bromo-2,5-dimethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 40542746
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'-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 3379903
4-amino-N'-[(3,4-dihydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135601214
4-amino-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135688105
4-amino-N'-[(E)-(3-phenoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide
CID 134080594

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide (CID 3124553) is 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is CCOc1ccc(C=NN=C(N)c2nonc2N)c(OCC)c1.
What is the InChIKey of 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is LETNRYZYWZSWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-3-21-10-6-5-9(11(7-10)22-4-2)8-17-18-13(15)12-14(16)20-23-19-12/h5-8H,3-4H2,1-2H3,(H2,15,18)(H2,16,20).
What are the key properties of 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide?
4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 318.34 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-[(2,4-diethoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 3124553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).