4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide

C21H17N5 — CID 118687537

IUPAC4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C21H17N5/c22-21(23)18-12-14-19(15-13-18)24-26-25-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H3,22,23)(H,24,25)
InChIKeyOMROCRJDRZZINQ-UHFFFAOYSA-N
MW339.40 g/mol
LogP4.48
Rot. Bonds4

About 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide

4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide (PubChem CID 118687537) has the molecular formula C21H17N5 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide
PubChem CID118687537
Molecular FormulaC21H17N5
Molecular Weight339.40 g/mol
Exact Mass339.15
IUPAC Name4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#Cc2ccccc2)cc1
InChIInChI=1S/C21H17N5/c22-21(23)18-12-14-19(15-13-18)24-26-25-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H3,22,23)(H,24,25)
InChIKeyOMROCRJDRZZINQ-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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Related Compounds

4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide
CID 118687525
4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide;4-[2-(2-ethynylphenyl)iminohydrazinyl]benzenecarboximidamide;4-[[3-[2-(4-fluorophenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-[2-(4-methoxyphenyl)ethynyl]anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-phenylethynyl)anilino]diazenyl]benzenecarboximidamide;4-[[3-(2-pyridin-2-ylethynyl)anilino]diazenyl]benzenecarboximidamide
CID 157197826
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;bis(piperidine);platinum(2+);dihydrochloride
CID 24901072
benzenecarboximidamide;sulfane
CID 172701796
N'-phenyl-4-[2-[4-(N'-phenylcarbamimidoyl)phenyl]iminohydrazinyl]benzenecarboximidamide
CID 176870941
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]-2-methylbenzenecarboximidamide
CID 169205716
benzenecarboximidamide;hydron;chloride
CID 66824376
4-[4-(4-benzoylphenyl)but-3-yn-2-ylamino]benzenecarboximidamide
CID 70160304
4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;octadecanoic acid
CID 22056928
2-acetamidoacetic acid;4-[2-(4-carbamimidoylphenyl)iminohydrazinyl]benzenecarboximidamide;phosphoric acid
CID 69304216
ethane;4-phenylbenzenecarboximidamide
CID 91221015
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide (CID 118687537) is 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N/N=N/c2ccccc2C#Cc2ccccc2)cc1.
What is the InChIKey of 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide?
The InChIKey is OMROCRJDRZZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5/c22-21(23)18-12-14-19(15-13-18)24-26-25-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H3,22,23)(H,24,25).
What are the key properties of 4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide?
4-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]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-[2-[2-(2-phenylethynyl)phenyl]iminohydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 118687537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).