2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H34F3IN4 — CID 109472302

IUPAC2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C17H33F3N4.HI/c1-4-21-16(23-9-7-17(18,19)20)22-8-5-6-10-24-12-14(2)11-15(3)13-24;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeySVRGKTSCQAGEOK-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.87
Rot. Bonds8

About 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472302) has the molecular formula C17H34F3IN4 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472302
Molecular FormulaC17H34F3IN4
Molecular Weight478.39 g/mol
Exact Mass478.18
IUPAC Name2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C17H33F3N4.HI/c1-4-21-16(23-9-7-17(18,19)20)22-8-5-6-10-24-12-14(2)11-15(3)13-24;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H
InChIKeySVRGKTSCQAGEOK-UHFFFAOYSA-N
XLogP3.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.87
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-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472302) is 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCCN1CC(C)CC(C)C1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SVRGKTSCQAGEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4.HI/c1-4-21-16(23-9-7-17(18,19)20)22-8-5-6-10-24-12-14(2)11-15(3)13-24;/h14-15H,4-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 478.39 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).