2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine

C17H20FN3O — CID 111820308

IUPAC2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O/c1-12-3-7-15(8-4-12)21-17(19)20-11-13(2)22-16-9-5-14(18)6-10-16/h3-10,13H,11H2,1-2H3,(H3,19,20,21)
InChIKeyFHVVPFOSWVETES-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.33
Rot. Bonds5

About 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine

2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine (PubChem CID 111820308) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine
PubChem CID111820308
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CC(C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O/c1-12-3-7-15(8-4-12)21-17(19)20-11-13(2)22-16-9-5-14(18)6-10-16/h3-10,13H,11H2,1-2H3,(H3,19,20,21)
InChIKeyFHVVPFOSWVETES-UHFFFAOYSA-N
XLogP3.33
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.33
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'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[2-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820299
2-(2-phenoxypropyl)-1-phenylguanidine
CID 111179320
2-[2-(4-fluorophenoxy)propyl]-1-(2-methoxyphenyl)guanidine
CID 111820314
1-(3,5-dimethylphenyl)-2-[2-(3-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111820505
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
2-[[amino-(4-propan-2-yloxyanilino)methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111089343
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523
2-[2-(3-methylphenoxy)propyl]-1-phenylguanidine;hydroiodide
CID 111465350
1-(2-methoxyethyl)-2-[2-(4-methylphenoxy)propyl]guanidine;hydroiodide
CID 111465520
2-[2-(3-fluorophenoxy)propyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111820519
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
2-[2-hydroxy-2-(4-methylphenyl)ethyl]-1-(4-methoxyphenyl)guanidine
CID 111067384

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine (CID 111820308) is 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CC(C)Oc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine?
The InChIKey is FHVVPFOSWVETES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-12-3-7-15(8-4-12)21-17(19)20-11-13(2)22-16-9-5-14(18)6-10-16/h3-10,13H,11H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine?
2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine has a molecular weight of 301.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)propyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111820308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).