1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine

C12H25F3N4O — CID 109472985

IUPAC1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)CCOC
InChIInChI=1S/C12H25F3N4O/c1-4-16-11(17-6-5-12(13,14)15)18-7-8-19(2)9-10-20-3/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyVGSYQUITEYFEQQ-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.07
Rot. Bonds9

About 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472985) has the molecular formula C12H25F3N4O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472985
Molecular FormulaC12H25F3N4O
Molecular Weight298.35 g/mol
Exact Mass298.20
IUPAC Name1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCN(C)CCOC
InChIInChI=1S/C12H25F3N4O/c1-4-16-11(17-6-5-12(13,14)15)18-7-8-19(2)9-10-20-3/h4-10H2,1-3H3,(H2,16,17,18)
InChIKeyVGSYQUITEYFEQQ-UHFFFAOYSA-N
XLogP1.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine (CID 109472985) is 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\CCC(F)(F)F)NCCN(C)CCOC.
What is the InChIKey of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VGSYQUITEYFEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4O/c1-4-16-11(17-6-5-12(13,14)15)18-7-8-19(2)9-10-20-3/h4-10H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 298.35 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).