2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide

C13H19FN4O2 — CID 77027983

IUPAC2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
SMILESCCCNC(=O)CNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H19FN4O2/c1-2-5-17-12(19)8-16-7-9-3-4-10(14)6-11(9)13(15)18-20/h3-4,6,16,20H,2,5,7-8H2,1H3,(H2,15,18)(H,17,19)
InChIKeyBUNWTGSXWZSCSH-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.54
Rot. Bonds7

About 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide

2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide (PubChem CID 77027983) has the molecular formula C13H19FN4O2 and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
PubChem CID77027983
Molecular FormulaC13H19FN4O2
Molecular Weight282.32 g/mol
Exact Mass282.15
IUPAC Name2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
SMILESCCCNC(=O)CNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H19FN4O2/c1-2-5-17-12(19)8-16-7-9-3-4-10(14)6-11(9)13(15)18-20/h3-4,6,16,20H,2,5,7-8H2,1H3,(H2,15,18)(H,17,19)
InChIKeyBUNWTGSXWZSCSH-UHFFFAOYSA-N
XLogP0.54
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.54
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

5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
3-fluoro-4-[[[2-oxo-2-(propylamino)ethyl]amino]methyl]benzamide
CID 43567385
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382
5-fluoro-N'-hydroxy-2-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 77028697
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
2-[[(4-bromophenyl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77025739
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108
3-[[2-chloro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-N-propylpropanamide
CID 102667236
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide?
The IUPAC name of 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide (CID 77027983) is 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide.
What is the SMILES notation for 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide?
The canonical SMILES for 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide is CCCNC(=O)CNCc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide?
The InChIKey is BUNWTGSXWZSCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O2/c1-2-5-17-12(19)8-16-7-9-3-4-10(14)6-11(9)13(15)18-20/h3-4,6,16,20H,2,5,7-8H2,1H3,(H2,15,18)(H,17,19).
What are the key properties of 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide?
2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide has a molecular weight of 282.32 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide is sourced from PubChem (CID 77027983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).