1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H23F3IN3O — CID 109473164

IUPAC1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(OC)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C15H22F3N3O.HI/c1-19-14(21-11-9-15(16,17)18)20-10-3-4-12-5-7-13(22-2)8-6-12;/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyWJDBNAONHFHCBM-UHFFFAOYSA-N
MW445.27 g/mol
LogP3.36
Rot. Bonds7

About 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473164) has the molecular formula C15H23F3IN3O and a molecular weight of 445.27 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473164
Molecular FormulaC15H23F3IN3O
Molecular Weight445.27 g/mol
Exact Mass445.08
IUPAC Name1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCc1ccc(OC)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C15H22F3N3O.HI/c1-19-14(21-11-9-15(16,17)18)20-10-3-4-12-5-7-13(22-2)8-6-12;/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21);1H
InChIKeyWJDBNAONHFHCBM-UHFFFAOYSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111778938
1-(3-butoxypropyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111239295
1-[[4-(2-methoxyphenoxy)phenyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471480
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940578
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474374
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
2-methyl-1-[4-(2-phenylethoxy)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471348
1-(3-ethoxy-4-methylpentyl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111718239
1-[2-(4-methoxyphenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 110913986
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-cyclopropyl-3-[4-(4-methoxyphenyl)butyl]-2-methylguanidine;hydroiodide
CID 111975099

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473164) is 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(/NCCCc1ccc(OC)cc1)NCCC(F)(F)F.I.
What is the InChIKey of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is WJDBNAONHFHCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O.HI/c1-19-14(21-11-9-15(16,17)18)20-10-3-4-12-5-7-13(22-2)8-6-12;/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 445.27 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).