3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

C15H21FN4O — CID 77032625

IUPAC3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNC2CCN3CCCC23)c(F)c1
InChIInChI=1S/C15H21FN4O/c16-12-8-10(15(17)19-21)3-4-11(12)9-18-13-5-7-20-6-1-2-14(13)20/h3-4,8,13-14,18,21H,1-2,5-7,9H2,(H2,17,19)
InChIKeyHJKSFORXAIVWGA-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.25
Rot. Bonds4

About 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide

3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77032625) has the molecular formula C15H21FN4O and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77032625
Molecular FormulaC15H21FN4O
Molecular Weight292.36 g/mol
Exact Mass292.17
IUPAC Name3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNC2CCN3CCCC23)c(F)c1
InChIInChI=1S/C15H21FN4O/c16-12-8-10(15(17)19-21)3-4-11(12)9-18-13-5-7-20-6-1-2-14(13)20/h3-4,8,13-14,18,21H,1-2,5-7,9H2,(H2,17,19)
InChIKeyHJKSFORXAIVWGA-UHFFFAOYSA-N
XLogP1.25
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.25
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

3-chloro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667217
3-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031167
3-fluoro-N'-hydroxy-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzenecarboximidamide
CID 77032481
4-[(cyclopentylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77030237
4-[(cyclopropylmethylamino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026658
3-fluoro-N'-hydroxy-4-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 24694417
4-[(2,3-dimethylpiperidin-1-yl)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 76936229
N-[(2-bromo-4-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 54967491
4-[(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylamino)methyl]-3-methylbenzamide
CID 114480105
N-[(2-chloro-3-fluorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 112651957
3-fluoro-N'-hydroxy-4-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzenecarboximidamide
CID 77028031
3-fluoro-N'-hydroxy-4-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzenecarboximidamide
CID 114629968

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77032625) is 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(CNC2CCN3CCCC23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is HJKSFORXAIVWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O/c16-12-8-10(15(17)19-21)3-4-11(12)9-18-13-5-7-20-6-1-2-14(13)20/h3-4,8,13-14,18,21H,1-2,5-7,9H2,(H2,17,19).
What are the key properties of 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide?
3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 292.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77032625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).