3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C23H30FN3O2 — CID 109384802

IUPAC3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCc1ccc(Oc2ccccc2)c(F)c1)N(C)CC1CCOC1
InChIInChI=1S/C23H30FN3O2/c1-3-25-23(27(2)16-19-12-14-28-17-19)26-13-11-18-9-10-22(21(24)15-18)29-20-7-5-4-6-8-20/h4-10,15,19H,3,11-14,16-17H2,1-2H3,(H,25,26)
InChIKeyGDQHXRGOUXLGDC-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.09
Rot. Bonds8

About 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109384802) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109384802
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCc1ccc(Oc2ccccc2)c(F)c1)N(C)CC1CCOC1
InChIInChI=1S/C23H30FN3O2/c1-3-25-23(27(2)16-19-12-14-28-17-19)26-13-11-18-9-10-22(21(24)15-18)29-20-7-5-4-6-8-20/h4-10,15,19H,3,11-14,16-17H2,1-2H3,(H,25,26)
InChIKeyGDQHXRGOUXLGDC-UHFFFAOYSA-N
XLogP4.09
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.09
H-Bond Donors ≤ 51
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

3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(3-propoxyphenyl)ethyl]guanidine
CID 109381718
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843
2-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
2-[2-(3,4-difluorophenoxy)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384097
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(2-phenoxybutyl)guanidine;hydroiodide
CID 109381807
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 109386106

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109384802) is 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCc1ccc(Oc2ccccc2)c(F)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GDQHXRGOUXLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-3-25-23(27(2)16-19-12-14-28-17-19)26-13-11-18-9-10-22(21(24)15-18)29-20-7-5-4-6-8-20/h4-10,15,19H,3,11-14,16-17H2,1-2H3,(H,25,26).
What are the key properties of 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 399.51 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109384802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).