1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine

C15H30FN3O — CID 109390666

IUPAC1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCCF)C1(CC)CC
InChIInChI=1S/C15H30FN3O/c1-5-15(6-2)12(11-13(15)20-7-3)19-14(17-4)18-10-8-9-16/h12-13H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyXLTGTQXZBDJFEF-UHFFFAOYSA-N
MW287.42 g/mol
LogP2.49
Rot. Bonds8

About 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine

1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine (PubChem CID 109390666) has the molecular formula C15H30FN3O and a molecular weight of 287.42 g/mol. Its IUPAC name is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine
PubChem CID109390666
Molecular FormulaC15H30FN3O
Molecular Weight287.42 g/mol
Exact Mass287.24
IUPAC Name1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine
SMILESCCOC1CC(N/C(=N/C)NCCCF)C1(CC)CC
InChIInChI=1S/C15H30FN3O/c1-5-15(6-2)12(11-13(15)20-7-3)19-14(17-4)18-10-8-9-16/h12-13H,5-11H2,1-4H3,(H2,17,18,19)
InChIKeyXLTGTQXZBDJFEF-UHFFFAOYSA-N
XLogP2.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 52.49
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine?
The IUPAC name of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine (CID 109390666) is 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine.
What is the SMILES notation for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine?
The canonical SMILES for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine is CCOC1CC(N/C(=N/C)NCCCF)C1(CC)CC.
What is the InChIKey of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine?
The InChIKey is XLTGTQXZBDJFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30FN3O/c1-5-15(6-2)12(11-13(15)20-7-3)19-14(17-4)18-10-8-9-16/h12-13H,5-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine?
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine has a molecular weight of 287.42 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2,2-diethylcyclobutyl)-3-(3-fluoropropyl)-2-methylguanidine is sourced from PubChem (CID 109390666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).