1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C15H23F3IN3O — CID 111234442

IUPAC1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NC(C)COC.I
InChIInChI=1S/C15H22F3N3O.HI/c1-11(10-22-3)21-14(19-2)20-9-8-12-4-6-13(7-5-12)15(16,17)18;/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyBAXMWFSNSUAABZ-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.07
Rot. Bonds6

About 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111234442) has the molecular formula C15H23F3IN3O and a molecular weight of 445.27 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111234442
Molecular FormulaC15H23F3IN3O
Molecular Weight445.27 g/mol
Exact Mass445.08
IUPAC Name1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(F)(F)F)cc1)NC(C)COC.I
InChIInChI=1S/C15H22F3N3O.HI/c1-11(10-22-3)21-14(19-2)20-9-8-12-4-6-13(7-5-12)15(16,17)18;/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyBAXMWFSNSUAABZ-UHFFFAOYSA-N
XLogP3.07
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.07
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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Related Compounds

methyl 4-[2-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111236302
1-[2-(3,5-dichlorophenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111236534
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111236374
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235810
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-(2-methoxyethyl)-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237010
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123694
1-[2-(2-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237884
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111763894
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propan-2-ylguanidine
CID 111125708
tert-butyl 2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]acetate;hydroiodide
CID 111783977

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111234442) is 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C(F)(F)F)cc1)NC(C)COC.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is BAXMWFSNSUAABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.HI/c1-11(10-22-3)21-14(19-2)20-9-8-12-4-6-13(7-5-12)15(16,17)18;/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111234442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).