1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

C17H28FN3O2 — CID 111782612

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCOCC
InChIInChI=1S/C17H28FN3O2/c1-4-19-17(20-9-6-10-23-5-2)21-12-14-7-8-16(18)15(11-14)13-22-3/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyJQUGDVNTMASAGN-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.45
Rot. Bonds10

About 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111782612) has the molecular formula C17H28FN3O2 and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111782612
Molecular FormulaC17H28FN3O2
Molecular Weight325.43 g/mol
Exact Mass325.22
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCOCC
InChIInChI=1S/C17H28FN3O2/c1-4-19-17(20-9-6-10-23-5-2)21-12-14-7-8-16(18)15(11-14)13-22-3/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyJQUGDVNTMASAGN-UHFFFAOYSA-N
XLogP2.45
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.45
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'}

Analyze 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
1-(3-ethoxypropyl)-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111805029
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111826314
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111782797
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473260
1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111547151
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111784977
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781401
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111546207
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111944647

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (CID 111782612) is 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(COC)c1)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is JQUGDVNTMASAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3O2/c1-4-19-17(20-9-6-10-23-5-2)21-12-14-7-8-16(18)15(11-14)13-22-3/h7-8,11H,4-6,9-10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 325.43 g/mol, XLogP of 2.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111782612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).