1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine

C19H30FN3O2 — CID 111667702

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC1CCOCC1)NCCc1cccc(F)c1
InChIInChI=1S/C19H30FN3O2/c1-2-21-19(23-11-7-16-5-3-6-17(20)15-16)22-10-4-12-25-18-8-13-24-14-9-18/h3,5-6,15,18H,2,4,7-14H2,1H3,(H2,21,22,23)
InChIKeyALKGNERMAOFDTG-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.51
Rot. Bonds9

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine (PubChem CID 111667702) has the molecular formula C19H30FN3O2 and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine
PubChem CID111667702
Molecular FormulaC19H30FN3O2
Molecular Weight351.47 g/mol
Exact Mass351.23
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC1CCOCC1)NCCc1cccc(F)c1
InChIInChI=1S/C19H30FN3O2/c1-2-21-19(23-11-7-16-5-3-6-17(20)15-16)22-10-4-12-25-18-8-13-24-14-9-18/h3,5-6,15,18H,2,4,7-14H2,1H3,(H2,21,22,23)
InChIKeyALKGNERMAOFDTG-UHFFFAOYSA-N
XLogP2.51
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
2-(3-cyclopentyloxypropyl)-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136114
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395104
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111395696
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667364
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840232
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667885
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111396279
2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111394956
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647687
2-[3-(cyclopropylmethoxy)propyl]-1-ethyl-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111393290

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine (CID 111667702) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine is CCN/C(=N\CCCOC1CCOCC1)NCCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine?
The InChIKey is ALKGNERMAOFDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2/c1-2-21-19(23-11-7-16-5-3-6-17(20)15-16)22-10-4-12-25-18-8-13-24-14-9-18/h3,5-6,15,18H,2,4,7-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine has a molecular weight of 351.47 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(oxan-4-yloxy)propyl]guanidine is sourced from PubChem (CID 111667702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).