1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine

C16H22FN3O2 — CID 119119397

IUPAC1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
SMILESN/C(=N\CCc1cc(F)cc2c1OCOC2)NC1CCCC1
InChIInChI=1S/C16H22FN3O2/c17-13-7-11(15-12(8-13)9-21-10-22-15)5-6-19-16(18)20-14-3-1-2-4-14/h7-8,14H,1-6,9-10H2,(H3,18,19,20)
InChIKeyBCJQJUZBIQKALU-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.08
Rot. Bonds4

About 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine

1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine (PubChem CID 119119397) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
PubChem CID119119397
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
SMILESN/C(=N\CCc1cc(F)cc2c1OCOC2)NC1CCCC1
InChIInChI=1S/C16H22FN3O2/c17-13-7-11(15-12(8-13)9-21-10-22-15)5-6-19-16(18)20-14-3-1-2-4-14/h7-8,14H,1-6,9-10H2,(H3,18,19,20)
InChIKeyBCJQJUZBIQKALU-UHFFFAOYSA-N
XLogP2.08
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-cyclohexyl-2-[2-(3,5-difluorophenyl)ethyl]guanidine
CID 62615976
1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119121390
1-(3,4-dimethoxyphenyl)-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine
CID 111069968
2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,1,3,3-tetramethylguanidine
CID 111069970
1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 119150568
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-cyclopentylguanidine;hydroiodide
CID 119120172
1-cyclopentyl-2-[2-(2-methylphenyl)ethyl]guanidine
CID 78989923
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropanecarboxamide
CID 2811098
N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111069998
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019626
1-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119151396

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
The IUPAC name of 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine (CID 119119397) is 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine.
What is the SMILES notation for 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
The canonical SMILES for 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine is N/C(=N\CCc1cc(F)cc2c1OCOC2)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
The InChIKey is BCJQJUZBIQKALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c17-13-7-11(15-12(8-13)9-21-10-22-15)5-6-19-16(18)20-14-3-1-2-4-14/h7-8,14H,1-6,9-10H2,(H3,18,19,20).
What are the key properties of 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine?
1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine has a molecular weight of 307.37 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]guanidine is sourced from PubChem (CID 119119397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).