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

C13H26F3IN4 — CID 109472262

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCC(C)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-11-3-8-20(9-4-11)10-7-19-12(17-2)18-6-5-13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyXMUBLHRTHGZNNU-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.45
Rot. Bonds5

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

2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472262) has the molecular formula C13H26F3IN4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472262
Molecular FormulaC13H26F3IN4
Molecular Weight422.28 g/mol
Exact Mass422.12
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCN1CCC(C)CC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4.HI/c1-11-3-8-20(9-4-11)10-7-19-12(17-2)18-6-5-13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyXMUBLHRTHGZNNU-UHFFFAOYSA-N
XLogP2.45
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.45
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-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472262) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCN1CCC(C)CC1)NCCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XMUBLHRTHGZNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4.HI/c1-11-3-8-20(9-4-11)10-7-19-12(17-2)18-6-5-13(14,15)16;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 422.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).