3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide

C13H19FN4O — CID 77032481

IUPAC3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
SMILESCN1CCC(NCc2ccc(C(N)=NO)cc2F)C1
InChIInChI=1S/C13H19FN4O/c1-18-5-4-11(8-18)16-7-10-3-2-9(6-12(10)14)13(15)17-19/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyAGJNGQZYASSOFC-UHFFFAOYSA-N
MW266.32 g/mol
LogP0.71
Rot. Bonds4

About 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 77032481) has the molecular formula C13H19FN4O and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID77032481
Molecular FormulaC13H19FN4O
Molecular Weight266.32 g/mol
Exact Mass266.15
IUPAC Name3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
SMILESCN1CCC(NCc2ccc(C(N)=NO)cc2F)C1
InChIInChI=1S/C13H19FN4O/c1-18-5-4-11(8-18)16-7-10-3-2-9(6-12(10)14)13(15)17-19/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H2,15,17)
InChIKeyAGJNGQZYASSOFC-UHFFFAOYSA-N
XLogP0.71
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
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-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032922
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032625
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76903859
N-[(4-amino-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine
CID 70652812
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(1-methylpyrrolidin-3-yl)acetamide
CID 77001325
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
CID 114629968
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
N-[(2-fluoro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 70653063
4-[(cyclopropylsulfamoylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 114812348

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide (CID 77032481) is 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide is CN1CCC(NCc2ccc(C(N)=NO)cc2F)C1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is AGJNGQZYASSOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN4O/c1-18-5-4-11(8-18)16-7-10-3-2-9(6-12(10)14)13(15)17-19/h2-3,6,11,16,19H,4-5,7-8H2,1H3,(H2,15,17).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 266.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77032481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).