1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H28F3IN4 — CID 109472268

IUPAC1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4.HI/c1-11-8-12(2)10-21(9-11)7-6-20-13(18-3)19-5-4-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyXCDBGGXPKALFJM-UHFFFAOYSA-N
MW436.30 g/mol
LogP2.70
Rot. Bonds5

About 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472268) has the molecular formula C14H28F3IN4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472268
Molecular FormulaC14H28F3IN4
Molecular Weight436.30 g/mol
Exact Mass436.13
IUPAC Name1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C14H27F3N4.HI/c1-11-8-12(2)10-21(9-11)7-6-20-13(18-3)19-5-4-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H
InChIKeyXCDBGGXPKALFJM-UHFFFAOYSA-N
XLogP2.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472268) is 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XCDBGGXPKALFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4.HI/c1-11-8-12(2)10-21(9-11)7-6-20-13(18-3)19-5-4-14(15,16)17;/h11-12H,4-10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 436.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).