2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C16H18FN3O — CID 77029143

IUPAC2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1ccc(NCc2ccc(F)cc2C(N)=NO)cc1
InChIInChI=1S/C16H18FN3O/c1-2-11-3-7-14(8-4-11)19-10-12-5-6-13(17)9-15(12)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20)
InChIKeyNUHZFVBPZVILJO-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.09
Rot. Bonds5

About 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77029143) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77029143
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1ccc(NCc2ccc(F)cc2C(N)=NO)cc1
InChIInChI=1S/C16H18FN3O/c1-2-11-3-7-14(8-4-11)19-10-12-5-6-13(17)9-15(12)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20)
InChIKeyNUHZFVBPZVILJO-UHFFFAOYSA-N
XLogP3.09
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.09
H-Bond Donors ≤ 53
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': 'oxime_1', '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 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77029143) is 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is CCc1ccc(NCc2ccc(F)cc2C(N)=NO)cc1.
What is the InChIKey of 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is NUHZFVBPZVILJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-2-11-3-7-14(8-4-11)19-10-12-5-6-13(17)9-15(12)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20).
What are the key properties of 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77029143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).