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

C14H26F3IN4O — CID 109474900

IUPAC2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C14H25F3N4O.HI/c1-11-4-3-9-21(10-11)12(22)5-7-19-13(18-2)20-8-6-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyBIEASPAEEJZYFN-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.37
Rot. Bonds5

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

2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474900) has the molecular formula C14H26F3IN4O and a molecular weight of 450.29 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474900
Molecular FormulaC14H26F3IN4O
Molecular Weight450.29 g/mol
Exact Mass450.11
IUPAC Name2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCC(C)C1)NCCC(F)(F)F.I
InChIInChI=1S/C14H25F3N4O.HI/c1-11-4-3-9-21(10-11)12(22)5-7-19-13(18-2)20-8-6-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyBIEASPAEEJZYFN-UHFFFAOYSA-N
XLogP2.37
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 52.37
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 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474900) is 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCCC(C)C1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is BIEASPAEEJZYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O.HI/c1-11-4-3-9-21(10-11)12(22)5-7-19-13(18-2)20-8-6-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 450.29 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).