4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide

C21H17N5 — CID 118687534

IUPAC4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H17N5/c22-21(23)18-11-13-19(14-12-18)24-26-25-20-8-4-7-17(15-20)10-9-16-5-2-1-3-6-16/h1-8,11-15H,(H3,22,23)(H,24,25)
InChIKeyCUIGPYUUZQLJTG-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.48
Rot. Bonds4

About 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide

4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide (PubChem CID 118687534) has the molecular formula C21H17N5 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide
PubChem CID118687534
Molecular FormulaC21H17N5
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Name4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C21H17N5/c22-21(23)18-11-13-19(14-12-18)24-26-25-20-8-4-7-17(15-20)10-9-16-5-2-1-3-6-16/h1-8,11-15H,(H3,22,23)(H,24,25)
InChIKeyCUIGPYUUZQLJTG-UHFFFAOYSA-N
XLogP4.48
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide (CID 118687534) is 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#Cc3ccccc3)c2)cc1.
What is the InChIKey of 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide?
The InChIKey is CUIGPYUUZQLJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5/c22-21(23)18-11-13-19(14-12-18)24-26-25-20-8-4-7-17(15-20)10-9-16-5-2-1-3-6-16/h1-8,11-15H,(H3,22,23)(H,24,25).
What are the key properties of 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide?
4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide has a molecular weight of 339.40 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide is sourced from PubChem (CID 118687534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).