2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine

C17H20FN3O2 — CID 72950535

IUPAC2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
InChIKeyVAOKFJZCNXIHTK-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.03
Rot. Bonds7

About 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine

2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine (PubChem CID 72950535) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
PubChem CID72950535
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21)
InChIKeyVAOKFJZCNXIHTK-UHFFFAOYSA-N
XLogP3.03
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
The IUPAC name of 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine (CID 72950535) is 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
The canonical SMILES for 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCCOc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
The InChIKey is VAOKFJZCNXIHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-22-15-9-5-14(6-10-15)21-17(19)20-11-2-12-23-16-7-3-13(18)4-8-16/h3-10H,2,11-12H2,1H3,(H3,19,20,21).
What are the key properties of 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine?
2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine has a molecular weight of 317.36 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenoxy)propyl]-1-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 72950535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).