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

C14H26F3IN4O — CID 109472434

IUPAC2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCCC(F)(F)F.I
InChIInChI=1S/C14H25F3N4O.HI/c1-11-5-3-4-10-21(11)12(22)6-8-19-13(18-2)20-9-7-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyLEBPIAFPCDWTMF-UHFFFAOYSA-N
MW450.29 g/mol
LogP2.51
Rot. Bonds5

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

2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472434) has the molecular formula C14H26F3IN4O and a molecular weight of 450.29 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472434
Molecular FormulaC14H26F3IN4O
Molecular Weight450.29 g/mol
Exact Mass450.11
IUPAC Name2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCC(=O)N1CCCCC1C)NCCC(F)(F)F.I
InChIInChI=1S/C14H25F3N4O.HI/c1-11-5-3-4-10-21(11)12(22)6-8-19-13(18-2)20-9-7-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyLEBPIAFPCDWTMF-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472434) is 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCCCC1C)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is LEBPIAFPCDWTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4O.HI/c1-11-5-3-4-10-21(11)12(22)6-8-19-13(18-2)20-9-7-14(15,16)17;/h11H,3-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 450.29 g/mol, XLogP of 2.51, 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-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).