2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide

C14H21FN4O — CID 107116916

IUPAC2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNCCN2CCCC2)c1F
InChIInChI=1S/C14H21FN4O/c15-13-11(4-3-5-12(13)14(16)18-20)10-17-6-9-19-7-1-2-8-19/h3-5,17,20H,1-2,6-10H2,(H2,16,18)
InChIKeyRBIAXBISTMYMCU-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.11
Rot. Bonds6

About 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide

2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide (PubChem CID 107116916) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide
PubChem CID107116916
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(CNCCN2CCCC2)c1F
InChIInChI=1S/C14H21FN4O/c15-13-11(4-3-5-12(13)14(16)18-20)10-17-6-9-19-7-1-2-8-19/h3-5,17,20H,1-2,6-10H2,(H2,16,18)
InChIKeyRBIAXBISTMYMCU-UHFFFAOYSA-N
XLogP1.11
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.11
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

2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
2-[(2-pyrrolidin-1-ylethylamino)methyl]benzamide
CID 55097569
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
2-fluoro-N'-hydroxy-3-[(2-thiophen-2-ylethylamino)methyl]benzenecarboximidamide
CID 107116792
2-fluoro-3-[[2-(furan-2-yl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 107116987
3-[[(1-ethylcyclobutyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117447
2-fluoro-N'-hydroxy-3-[(3-propoxypropylamino)methyl]benzenecarboximidamide
CID 107117349
2-fluoro-N'-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 107116369
3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116962
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117103
3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
CID 106277755

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide?
The IUPAC name of 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide (CID 107116916) is 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide is N/C(=N/O)c1cccc(CNCCN2CCCC2)c1F.
What is the InChIKey of 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide?
The InChIKey is RBIAXBISTMYMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c15-13-11(4-3-5-12(13)14(16)18-20)10-17-6-9-19-7-1-2-8-19/h3-5,17,20H,1-2,6-10H2,(H2,16,18).
What are the key properties of 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide?
2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide has a molecular weight of 280.35 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N'-hydroxy-3-[(2-pyrrolidin-1-ylethylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 107116916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).