2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C16H28F3IN4S — CID 111673537

IUPAC2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(C)Cc1cccs1.I
InChIInChI=1S/C16H27F3N4S.HI/c1-13(10-14-6-4-9-24-14)11-22-15(20-2)21-7-5-8-23(3)12-16(17,18)19;/h4,6,9,13H,5,7-8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyPZOQCMVLZQUDMK-UHFFFAOYSA-N
MW492.39 g/mol
LogP3.59
Rot. Bonds9

About 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111673537) has the molecular formula C16H28F3IN4S and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111673537
Molecular FormulaC16H28F3IN4S
Molecular Weight492.39 g/mol
Exact Mass492.10
IUPAC Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(C)Cc1cccs1.I
InChIInChI=1S/C16H27F3N4S.HI/c1-13(10-14-6-4-9-24-14)11-22-15(20-2)21-7-5-8-23(3)12-16(17,18)19;/h4,6,9,13H,5,7-8,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyPZOQCMVLZQUDMK-UHFFFAOYSA-N
XLogP3.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259199
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673077
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673680
2-methyl-1-(3-methylbutyl)-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111494987
1-ethyl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673325
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111491931
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
1-(2-methoxyethyl)-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111491932
methyl 7-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]heptanoate
CID 111673690
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673940
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111682635

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111673537) is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)NCC(C)Cc1cccs1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is PZOQCMVLZQUDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4S.HI/c1-13(10-14-6-4-9-24-14)11-22-15(20-2)21-7-5-8-23(3)12-16(17,18)19;/h4,6,9,13H,5,7-8,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 492.39 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111673537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).