2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine

C18H22FN3O — CID 110952618

IUPAC2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCOc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-2-20-18(22-14-15-7-4-3-5-8-15)21-11-12-23-17-10-6-9-16(19)13-17/h3-10,13H,2,11-12,14H2,1H3,(H2,20,21,22)
InChIKeyVPGLHZLXRWLBQV-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.96
Rot. Bonds7

About 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine

2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine (PubChem CID 110952618) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
PubChem CID110952618
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCCOc1cccc(F)c1
InChIInChI=1S/C18H22FN3O/c1-2-20-18(22-14-15-7-4-3-5-8-15)21-11-12-23-17-10-6-9-16(19)13-17/h3-10,13H,2,11-12,14H2,1H3,(H2,20,21,22)
InChIKeyVPGLHZLXRWLBQV-UHFFFAOYSA-N
XLogP2.96
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]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

2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111201438
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 110942748
N-[3-[2-[(N'-benzyl-N-ethylcarbamimidoyl)amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110954521
2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111151555
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
1-(2-ethoxyethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876017
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004774
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109429901
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine (CID 110952618) is 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine is CCN/C(=N\Cc1ccccc1)NCCOc1cccc(F)c1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
The InChIKey is VPGLHZLXRWLBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-2-20-18(22-14-15-7-4-3-5-8-15)21-11-12-23-17-10-6-9-16(19)13-17/h3-10,13H,2,11-12,14H2,1H3,(H2,20,21,22).
What are the key properties of 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine?
2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine has a molecular weight of 315.39 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine is sourced from PubChem (CID 110952618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).