3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C16H18FN3O — CID 107116801

IUPAC3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1ccc(NCc2cccc(/C(N)=N/O)c2F)cc1
InChIInChI=1S/C16H18FN3O/c1-2-11-6-8-13(9-7-11)19-10-12-4-3-5-14(15(12)17)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20)
InChIKeyBJIORWAUGSPTJD-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.09
Rot. Bonds5

About 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107116801) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107116801
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCc1ccc(NCc2cccc(/C(N)=N/O)c2F)cc1
InChIInChI=1S/C16H18FN3O/c1-2-11-6-8-13(9-7-11)19-10-12-4-3-5-14(15(12)17)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20)
InChIKeyBJIORWAUGSPTJD-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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Related Compounds

2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
3-[(4-bromo-3-fluoroanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117163
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[[(3-ethyl-1-methylpyrazol-4-yl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107463393
3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
CID 106277755
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117428
3-[[(1-ethylcyclobutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117447
3-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117103
2-[(4-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026609

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107116801) is 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is CCc1ccc(NCc2cccc(/C(N)=N/O)c2F)cc1.
What is the InChIKey of 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is BJIORWAUGSPTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-2-11-6-8-13(9-7-11)19-10-12-4-3-5-14(15(12)17)16(18)20-21/h3-9,19,21H,2,10H2,1H3,(H2,18,20).
What are the key properties of 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[(4-ethylanilino)methyl]-2-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 3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107116801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).