2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H25F3IN5 — CID 109473312

IUPAC2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN2CCN1CC2)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N5.HI/c1-2-17-12(18-4-3-13(14,15)16)19-9-11-10-20-5-7-21(11)8-6-20;/h11H,2-10H2,1H3,(H2,17,18,19);1H
InChIKeyGBGPNTQZZISEPO-UHFFFAOYSA-N
MW435.28 g/mol
LogP1.11
Rot. Bonds5

About 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473312) has the molecular formula C13H25F3IN5 and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473312
Molecular FormulaC13H25F3IN5
Molecular Weight435.28 g/mol
Exact Mass435.11
IUPAC Name2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1CN2CCN1CC2)NCCC(F)(F)F.I
InChIInChI=1S/C13H24F3N5.HI/c1-2-17-12(18-4-3-13(14,15)16)19-9-11-10-20-5-7-21(11)8-6-20;/h11H,2-10H2,1H3,(H2,17,18,19);1H
InChIKeyGBGPNTQZZISEPO-UHFFFAOYSA-N
XLogP1.11
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-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

Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473310
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473183
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473920
2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986358
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564
2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474695
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471232
N-ethyl-2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]acetamide
CID 109471873
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778308
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473208
1-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474056

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473312) is 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1CN2CCN1CC2)NCCC(F)(F)F.I.
What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GBGPNTQZZISEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5.HI/c1-2-17-12(18-4-3-13(14,15)16)19-9-11-10-20-5-7-21(11)8-6-20;/h11H,2-10H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 435.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).