3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide

C15H23FN4O — CID 77031243

IUPAC3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCCCN2CCCC2)c(F)c1
InChIInChI=1S/C15H23FN4O/c16-14-10-12(15(17)19-21)4-5-13(14)11-18-6-3-9-20-7-1-2-8-20/h4-5,10,18,21H,1-3,6-9,11H2,(H2,17,19)
InChIKeyBDRXAHFWRYSSGX-UHFFFAOYSA-N
MW294.37 g/mol
LogP1.50
Rot. Bonds7

About 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide

3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide (PubChem CID 77031243) has the molecular formula C15H23FN4O and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
PubChem CID77031243
Molecular FormulaC15H23FN4O
Molecular Weight294.37 g/mol
Exact Mass294.19
IUPAC Name3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide
SMILESNC(=NO)c1ccc(CNCCCN2CCCC2)c(F)c1
InChIInChI=1S/C15H23FN4O/c16-14-10-12(15(17)19-21)4-5-13(14)11-18-6-3-9-20-7-1-2-8-20/h4-5,10,18,21H,1-3,6-9,11H2,(H2,17,19)
InChIKeyBDRXAHFWRYSSGX-UHFFFAOYSA-N
XLogP1.50
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
3-fluoro-N'-hydroxy-4-[(6-hydroxyhexylamino)methyl]benzenecarboximidamide
CID 107853275
3-fluoro-N'-hydroxy-4-[(3-methylsulfonylpropylamino)methyl]benzenecarboximidamide
CID 77031947
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-[[2-(oxolan-2-yl)ethylamino]methyl]benzenecarboximidamide
CID 77031208
4-[(4-ethylpiperazin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 24705768
3-fluoro-N'-hydroxy-4-[[(2-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 113463881
2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide
CID 107116916
3-chloro-N'-hydroxy-4-[(2-morpholin-4-ylethylamino)methyl]benzenecarboximidamide
CID 102667040
4-[(3,5-difluoroanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029354
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 106669732

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide (CID 77031243) is 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide is NC(=NO)c1ccc(CNCCCN2CCCC2)c(F)c1.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
The InChIKey is BDRXAHFWRYSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN4O/c16-14-10-12(15(17)19-21)4-5-13(14)11-18-6-3-9-20-7-1-2-8-20/h4-5,10,18,21H,1-3,6-9,11H2,(H2,17,19).
What are the key properties of 3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide has a molecular weight of 294.37 g/mol, XLogP of 1.50, 7 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-[(3-pyrrolidin-1-ylpropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77031243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).