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

C15H30F3IN4 — CID 109472300

IUPAC2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-13-6-5-11-22(12-13)10-4-3-8-20-14(19-2)21-9-7-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXTOWDFMAHPXXLR-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.23
Rot. Bonds7

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

2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472300) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472300
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC Name2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCN1CCCC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4.HI/c1-13-6-5-11-22(12-13)10-4-3-8-20-14(19-2)21-9-7-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXTOWDFMAHPXXLR-UHFFFAOYSA-N
XLogP3.23
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.23
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-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472300) is 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCCN1CCCC(C)C1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XTOWDFMAHPXXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-13-6-5-11-22(12-13)10-4-3-8-20-14(19-2)21-9-7-15(16,17)18;/h13H,3-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).