1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine

C14H22FN3O — CID 111714028

IUPAC1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC(OC)c1ccc(F)cc1
InChIInChI=1S/C14H22FN3O/c1-4-9-17-14(16-2)18-10-13(19-3)11-5-7-12(15)8-6-11/h5-8,13H,4,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyVAXRFFDXRYKURP-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.09
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine

1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine (PubChem CID 111714028) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine
PubChem CID111714028
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine
SMILESCCCN/C(=N\C)NCC(OC)c1ccc(F)cc1
InChIInChI=1S/C14H22FN3O/c1-4-9-17-14(16-2)18-10-13(19-3)11-5-7-12(15)8-6-11/h5-8,13H,4,9-10H2,1-3H3,(H2,16,17,18)
InChIKeyVAXRFFDXRYKURP-UHFFFAOYSA-N
XLogP2.09
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.09
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-[2-(2-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713948
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111713852
1-[2-(3-fluorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713853
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713848
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111714014
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111713992
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine
CID 111311942
1-[2-(2-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111362250
1-[2-(3-fluorophenyl)ethyl]-3-(2-methoxy-2-phenylethyl)-2-methylguanidine;hydroiodide
CID 111395838
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine;hydroiodide
CID 111713957

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine (CID 111714028) is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine is CCCN/C(=N\C)NCC(OC)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine?
The InChIKey is VAXRFFDXRYKURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-4-9-17-14(16-2)18-10-13(19-3)11-5-7-12(15)8-6-11/h5-8,13H,4,9-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine?
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine has a molecular weight of 267.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine is sourced from PubChem (CID 111714028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).