3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide

C16H24FN3 — CID 107118005

IUPAC3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCCCCC2CC)c1F
InChIInChI=1S/C16H24FN3/c1-2-13-8-4-3-5-10-20(13)11-12-7-6-9-14(15(12)17)16(18)19/h6-7,9,13H,2-5,8,10-11H2,1H3,(H3,18,19)
InChIKeyMVDDFYCLGARZIO-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.26
Rot. Bonds4

About 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide

3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide (PubChem CID 107118005) has the molecular formula C16H24FN3 and a molecular weight of 277.39 g/mol. Its IUPAC name is 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
PubChem CID107118005
Molecular FormulaC16H24FN3
Molecular Weight277.39 g/mol
Exact Mass277.20
IUPAC Name3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CCCCCC2CC)c1F
InChIInChI=1S/C16H24FN3/c1-2-13-8-4-3-5-10-20(13)11-12-7-6-9-14(15(12)17)16(18)19/h6-7,9,13H,2-5,8,10-11H2,1H3,(H3,18,19)
InChIKeyMVDDFYCLGARZIO-UHFFFAOYSA-N
XLogP3.26
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(2-cyclopentylpyrrolidin-1-yl)methyl]-2-fluorobenzenecarboximidamide
CID 107117878
5-fluoro-2-[(2-propylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 83055936
2-fluoro-3-[[2-(hydroxymethyl)azepan-1-yl]methyl]benzenecarbothioamide
CID 107115714
1-[(2-bromo-3-fluorophenyl)methyl]-2-ethylazepane
CID 104691389
2-[(2-ethylpiperidin-1-yl)methyl]-N'-hydroxybenzenecarboximidamide
CID 43266553
2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 107117747
3-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118117
5-[(2-ethylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 65338983
3-[(2-propylpiperidin-1-yl)methyl]pyridine-2-carboximidamide
CID 83055860
3-(cyclohexyloxymethyl)-2-fluorobenzenecarboximidamide
CID 107118103
2-fluoro-3-[(2-methylcyclohexyl)oxymethyl]benzenecarboximidamide
CID 107118111
2-[(2-methylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 60974617

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide?
The IUPAC name of 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide (CID 107118005) is 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide?
The canonical SMILES for 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CCCCCC2CC)c1F.
What is the InChIKey of 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide?
The InChIKey is MVDDFYCLGARZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3/c1-2-13-8-4-3-5-10-20(13)11-12-7-6-9-14(15(12)17)16(18)19/h6-7,9,13H,2-5,8,10-11H2,1H3,(H3,18,19).
What are the key properties of 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide?
3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide has a molecular weight of 277.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylazepan-1-yl)methyl]-2-fluorobenzenecarboximidamide is sourced from PubChem (CID 107118005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).