N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide

C17H16N2O2 — CID 156653469

IUPACN'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide
SMILESCc1ccc(/N=C(\NO)c2ccc3occc3c2)cc1C
InChIInChI=1S/C17H16N2O2/c1-11-3-5-15(9-12(11)2)18-17(19-20)14-4-6-16-13(10-14)7-8-21-16/h3-10,20H,1-2H3,(H,18,19)
InChIKeyXAAGULBTXHTRNE-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.11
Rot. Bonds2

About N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide

N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide (PubChem CID 156653469) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound NameN'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide
PubChem CID156653469
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC NameN'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide
SMILESCc1ccc(/N=C(\NO)c2ccc3occc3c2)cc1C
InChIInChI=1S/C17H16N2O2/c1-11-3-5-15(9-12(11)2)18-17(19-20)14-4-6-16-13(10-14)7-8-21-16/h3-10,20H,1-2H3,(H,18,19)
InChIKeyXAAGULBTXHTRNE-UHFFFAOYSA-N
XLogP4.11
TPSA57.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide?
The IUPAC name of N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide (CID 156653469) is N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide.
What is the SMILES notation for N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide?
The canonical SMILES for N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide is Cc1ccc(/N=C(\NO)c2ccc3occc3c2)cc1C.
What is the InChIKey of N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide?
The InChIKey is XAAGULBTXHTRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11-3-5-15(9-12(11)2)18-17(19-20)14-4-6-16-13(10-14)7-8-21-16/h3-10,20H,1-2H3,(H,18,19).
What are the key properties of N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide?
N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide has a molecular weight of 280.33 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,4-dimethylphenyl)-N-hydroxy-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 156653469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).