5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide

C12H18FN3O2 — CID 77027943

IUPAC5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide
SMILESCOCCCNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C12H18FN3O2/c1-18-6-2-5-15-8-9-3-4-10(13)7-11(9)12(14)16-17/h3-4,7,15,17H,2,5-6,8H2,1H3,(H2,14,16)
InChIKeyDCUQFQKYAPZINN-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.05
Rot. Bonds7

About 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide

5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide (PubChem CID 77027943) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide
PubChem CID77027943
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Name5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide
SMILESCOCCCNCc1ccc(F)cc1C(N)=NO
InChIInChI=1S/C12H18FN3O2/c1-18-6-2-5-15-8-9-3-4-10(13)7-11(9)12(14)16-17/h3-4,7,15,17H,2,5-6,8H2,1H3,(H2,14,16)
InChIKeyDCUQFQKYAPZINN-UHFFFAOYSA-N
XLogP1.05
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide?
The IUPAC name of 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide (CID 77027943) is 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide.
What is the SMILES notation for 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide?
The canonical SMILES for 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide is COCCCNCc1ccc(F)cc1C(N)=NO.
What is the InChIKey of 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide?
The InChIKey is DCUQFQKYAPZINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-18-6-2-5-15-8-9-3-4-10(13)7-11(9)12(14)16-17/h3-4,7,15,17H,2,5-6,8H2,1H3,(H2,14,16).
What are the key properties of 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide?
5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide has a molecular weight of 255.29 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N'-hydroxy-2-[(3-methoxypropylamino)methyl]benzenecarboximidamide is sourced from PubChem (CID 77027943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).