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

C14H28F3IN4O — CID 109471526

IUPAC1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C14H27F3N4O.HI/c1-18-13(19-6-5-14(15,16)17)20-11-12-3-7-21(8-4-12)9-10-22-2;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPZSACNFFQXTLKY-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.08
Rot. Bonds7

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

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471526) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471526
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(CCOC)CC1.I
InChIInChI=1S/C14H27F3N4O.HI/c1-18-13(19-6-5-14(15,16)17)20-11-12-3-7-21(8-4-12)9-10-22-2;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyPZSACNFFQXTLKY-UHFFFAOYSA-N
XLogP2.08
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.08
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-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471526) is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCN(CCOC)CC1.I.
What is the InChIKey of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is PZSACNFFQXTLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-18-13(19-6-5-14(15,16)17)20-11-12-3-7-21(8-4-12)9-10-22-2;/h12H,3-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).