1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H30F3IN4O — CID 109475092

IUPAC1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4O.HI/c1-3-19-14(20-7-6-15(16,17)18)21-12-13-4-8-22(9-5-13)10-11-23-2;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyCAXNUDPSXKXEIQ-UHFFFAOYSA-N
MW466.33 g/mol
LogP2.47
Rot. Bonds8

About 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109475092) has the molecular formula C15H30F3IN4O and a molecular weight of 466.33 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109475092
Molecular FormulaC15H30F3IN4O
Molecular Weight466.33 g/mol
Exact Mass466.14
IUPAC Name1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(CCOC)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4O.HI/c1-3-19-14(20-7-6-15(16,17)18)21-12-13-4-8-22(9-5-13)10-11-23-2;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyCAXNUDPSXKXEIQ-UHFFFAOYSA-N
XLogP2.47
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.47
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109475092) is 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CCN(CCOC)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CAXNUDPSXKXEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O.HI/c1-3-19-14(20-7-6-15(16,17)18)21-12-13-4-8-22(9-5-13)10-11-23-2;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 466.33 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109475092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).