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

C16H32F3IN4 — CID 109472270

IUPAC2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4.HI/c1-4-20-15(22-8-6-16(17,18)19)21-7-5-9-23-11-13(2)10-14(3)12-23;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyDNQWYNDZMUGMLA-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.48
Rot. Bonds7

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

2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472270) has the molecular formula C16H32F3IN4 and a molecular weight of 464.36 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472270
Molecular FormulaC16H32F3IN4
Molecular Weight464.36 g/mol
Exact Mass464.16
IUPAC Name2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C16H31F3N4.HI/c1-4-20-15(22-8-6-16(17,18)19)21-7-5-9-23-11-13(2)10-14(3)12-23;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyDNQWYNDZMUGMLA-UHFFFAOYSA-N
XLogP3.48
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472270) is 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is DNQWYNDZMUGMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31F3N4.HI/c1-4-20-15(22-8-6-16(17,18)19)21-7-5-9-23-11-13(2)10-14(3)12-23;/h13-14H,4-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 464.36 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).