2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

C18H30FN3O3 — CID 111833623

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCCOCCOC
InChIInChI=1S/C18H30FN3O3/c1-4-20-18(21-9-6-10-24-12-11-23-3)22-14-15-7-8-17(25-5-2)16(19)13-15/h7-8,13H,4-6,9-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyRAMLRMHJMYEVLS-UHFFFAOYSA-N
MW355.45 g/mol
LogP2.33
Rot. Bonds12

About 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (PubChem CID 111833623) has the molecular formula C18H30FN3O3 and a molecular weight of 355.45 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
PubChem CID111833623
Molecular FormulaC18H30FN3O3
Molecular Weight355.45 g/mol
Exact Mass355.23
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCCOCCOC
InChIInChI=1S/C18H30FN3O3/c1-4-20-18(21-9-6-10-24-12-11-23-3)22-14-15-7-8-17(25-5-2)16(19)13-15/h7-8,13H,4-6,9-12,14H2,1-3H3,(H2,20,21,22)
InChIKeyRAMLRMHJMYEVLS-UHFFFAOYSA-N
XLogP2.33
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 52.33
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-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405489
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111797905
2-[(4-bromo-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404306
1-(3-butoxypropyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783100
1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111790463
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111876974
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111833479
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111243949
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 75419731
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111131067

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine (CID 111833623) is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(OCC)c(F)c1)NCCCOCCOC.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
The InChIKey is RAMLRMHJMYEVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O3/c1-4-20-18(21-9-6-10-24-12-11-23-3)22-14-15-7-8-17(25-5-2)16(19)13-15/h7-8,13H,4-6,9-12,14H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine?
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine has a molecular weight of 355.45 g/mol, XLogP of 2.33, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine is sourced from PubChem (CID 111833623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).