3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide

C13H19FN4O2 — CID 106277755

IUPAC3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNCc1cccc(/C(N)=N/O)c1F)C(N)=O
InChIInChI=1S/C13H19FN4O2/c1-13(2,12(16)19)7-17-6-8-4-3-5-9(10(8)14)11(15)18-20/h3-5,17,20H,6-7H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyPTLXHZIQMSWTAD-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.52
Rot. Bonds6

About 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide

3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide (PubChem CID 106277755) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
PubChem CID106277755
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
SMILESCC(C)(CNCc1cccc(/C(N)=N/O)c1F)C(N)=O
InChIInChI=1S/C13H19FN4O2/c1-13(2,12(16)19)7-17-6-8-4-3-5-9(10(8)14)11(15)18-20/h3-5,17,20H,6-7H2,1-2H3,(H2,15,18)(H2,16,19)
InChIKeyPTLXHZIQMSWTAD-UHFFFAOYSA-N
XLogP0.52
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117103
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
3-[(2,6-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116893
3-[(2-bromo-3-fluorophenyl)methylamino]-2,2-dimethylpropanamide
CID 106276675
3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116801
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
CID 106345731
3-[[(1-ethylcyclobutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117447
2-fluoro-N'-hydroxy-3-[(3-propoxypropylamino)methyl]benzenecarboximidamide
CID 107117349
3-[(2-hydroxyphenyl)methylamino]-2,2-dimethylpropanamide;hydrochloride
CID 115603008
2-fluoro-N'-hydroxy-3-[[(6-methyl-2-pyridinyl)methylamino]methyl]benzenecarboximidamide
CID 107116895

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide?
The IUPAC name of 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide (CID 106277755) is 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide is CC(C)(CNCc1cccc(/C(N)=N/O)c1F)C(N)=O.
What is the InChIKey of 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide?
The InChIKey is PTLXHZIQMSWTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-13(2,12(16)19)7-17-6-8-4-3-5-9(10(8)14)11(15)18-20/h3-5,17,20H,6-7H2,1-2H3,(H2,15,18)(H2,16,19).
What are the key properties of 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide?
3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide has a molecular weight of 282.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide is sourced from PubChem (CID 106277755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).