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

C14H27F3N4O — CID 111968021

IUPAC1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCOC)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4O/c1-18-13(20-7-10-22-2)19-6-3-12-4-8-21(9-5-12)11-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyIWWNGVQIHGKRGX-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.46
Rot. Bonds7

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

1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968021) has the molecular formula C14H27F3N4O and a molecular weight of 324.39 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968021
Molecular FormulaC14H27F3N4O
Molecular Weight324.39 g/mol
Exact Mass324.21
IUPAC Name1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC/N=C(\NCCOC)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H27F3N4O/c1-18-13(20-7-10-22-2)19-6-3-12-4-8-21(9-5-12)11-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20)
InChIKeyIWWNGVQIHGKRGX-UHFFFAOYSA-N
XLogP1.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968021) is 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C/N=C(\NCCOC)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is IWWNGVQIHGKRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O/c1-18-13(20-7-10-22-2)19-6-3-12-4-8-21(9-5-12)11-14(15,16)17/h12H,3-11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 324.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).