2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine

C16H18FN3O — CID 111105561

IUPAC2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
SMILESCCOc1ccc(C/N=C(\N)Nc2ccccc2)cc1F
InChIInChI=1S/C16H18FN3O/c1-2-21-15-9-8-12(10-14(15)17)11-19-16(18)20-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H3,18,19,20)
InChIKeyNYTYBSBNFJHARP-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.15
Rot. Bonds5

About 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine

2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine (PubChem CID 111105561) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
PubChem CID111105561
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine
SMILESCCOc1ccc(C/N=C(\N)Nc2ccccc2)cc1F
InChIInChI=1S/C16H18FN3O/c1-2-21-15-9-8-12(10-14(15)17)11-19-16(18)20-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H3,18,19,20)
InChIKeyNYTYBSBNFJHARP-UHFFFAOYSA-N
XLogP3.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine 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-(2,5-diethoxyphenyl)-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804440
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 111439321
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
2-[(2-ethoxyphenyl)methyl]-1-phenylguanidine
CID 110918169
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111809128
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111051805
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809135
1-(4-ethoxy-3-fluorophenyl)-2-propylguanidine
CID 113399815
2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 110930508
1-(3,5-dimethylphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804275

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine?
The IUPAC name of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine (CID 111105561) is 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine.
What is the SMILES notation for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine?
The canonical SMILES for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine is CCOc1ccc(C/N=C(\N)Nc2ccccc2)cc1F.
What is the InChIKey of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine?
The InChIKey is NYTYBSBNFJHARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-2-21-15-9-8-12(10-14(15)17)11-19-16(18)20-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H3,18,19,20).
What are the key properties of 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine?
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine has a molecular weight of 287.34 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxy-3-fluorophenyl)methyl]-1-phenylguanidine is sourced from PubChem (CID 111105561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).