1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C21H34FN3O3 — CID 111648104

IUPAC1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C21H34FN3O3/c1-2-23-21(25-12-5-13-26-16-18-10-15-27-17-18)24-11-3-4-14-28-20-8-6-19(22)7-9-20/h6-9,18H,2-5,10-17H2,1H3,(H2,23,24,25)
InChIKeyPFGLFDPIQLHVNK-UHFFFAOYSA-N
MW395.52 g/mol
LogP2.98
Rot. Bonds13

About 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine

1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111648104) has the molecular formula C21H34FN3O3 and a molecular weight of 395.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111648104
Molecular FormulaC21H34FN3O3
Molecular Weight395.52 g/mol
Exact Mass395.26
IUPAC Name1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC1CCOC1)NCCCCOc1ccc(F)cc1
InChIInChI=1S/C21H34FN3O3/c1-2-23-21(25-12-5-13-26-16-18-10-15-27-17-18)24-11-3-4-14-28-20-8-6-19(22)7-9-20/h6-9,18H,2-5,10-17H2,1H3,(H2,23,24,25)
InChIKeyPFGLFDPIQLHVNK-UHFFFAOYSA-N
XLogP2.98
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647355
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111648126
1-ethyl-3-(5-methoxypentyl)-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645976
1-ethyl-3-hexyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645451
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644664
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643522
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111646364
1-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]-3-(2-phenylethyl)guanidine
CID 111647724
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646328
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645862
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645470
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647240

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111648104) is 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCOCC1CCOC1)NCCCCOc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is PFGLFDPIQLHVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O3/c1-2-23-21(25-12-5-13-26-16-18-10-15-27-17-18)24-11-3-4-14-28-20-8-6-19(22)7-9-20/h6-9,18H,2-5,10-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 395.52 g/mol, XLogP of 2.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-fluorophenoxy)butyl]-2-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111648104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).