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

C17H34F3IN4O — CID 111397727

IUPAC1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C17H33F3N4O.HI/c1-21-16(22-10-6-12-24(2)14-17(18,19)20)23-11-7-13-25-15-8-4-3-5-9-15;/h15H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyLLSCOAODVJQRCF-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.39
Rot. Bonds10

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

1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111397727) has the molecular formula C17H34F3IN4O and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
PubChem CID111397727
Molecular FormulaC17H34F3IN4O
Molecular Weight494.38 g/mol
Exact Mass494.17
IUPAC Name1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCOC1CCCCC1)NCCCN(C)CC(F)(F)F.I
InChIInChI=1S/C17H33F3N4O.HI/c1-21-16(22-10-6-12-24(2)14-17(18,19)20)23-11-7-13-25-15-8-4-3-5-9-15;/h15H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyLLSCOAODVJQRCF-UHFFFAOYSA-N
XLogP3.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.39
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

1-(3-cyclohexyloxypropyl)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111396927
2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501587
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111398101
1-(3-butoxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111240064
1-(2-methoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110941607
1-(3-cyclohexyloxypropyl)-2-methyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111397047
1-(3-cyclopentyloxypropyl)-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine
CID 111692188
1-(2-ethoxyethyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111896963
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-methylpropyl)guanidine
CID 111178790
3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111397382
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687
1-(3-cyclopentyloxypropyl)-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607727

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111397727) is 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is C/N=C(/NCCCOC1CCCCC1)NCCCN(C)CC(F)(F)F.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
The InChIKey is LLSCOAODVJQRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O.HI/c1-21-16(22-10-6-12-24(2)14-17(18,19)20)23-11-7-13-25-15-8-4-3-5-9-15;/h15H,3-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 494.38 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111397727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).