1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C21H27F3IN3O3 — CID 109460103

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(F)(F)F)c1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H26F3N3O3.HI/c1-25-20(27-17-7-4-9-19(13-17)29-11-5-10-28-2)26-14-16-6-3-8-18(12-16)30-15-21(22,23)24;/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H2,25,26,27);1H
InChIKeyWJAFWLZGMVMLNU-UHFFFAOYSA-N
MW553.36 g/mol
LogP4.85
Rot. Bonds10

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109460103) has the molecular formula C21H27F3IN3O3 and a molecular weight of 553.36 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID109460103
Molecular FormulaC21H27F3IN3O3
Molecular Weight553.36 g/mol
Exact Mass553.10
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(F)(F)F)c1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C21H26F3N3O3.HI/c1-25-20(27-17-7-4-9-19(13-17)29-11-5-10-28-2)26-14-16-6-3-8-18(12-16)30-15-21(22,23)24;/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H2,25,26,27);1H
InChIKeyWJAFWLZGMVMLNU-UHFFFAOYSA-N
XLogP4.85
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.36
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methoxypropoxy)phenyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 109461866
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109460765
1-[(3-chlorophenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460424
2-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 109462173
1-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461199
1-[(3-methoxy-5-methylphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461373
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109460445
N-[3-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109460343
1-[3-(3-methoxypropoxy)phenyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine
CID 109459978
1-[(2-ethoxy-4-pyridinyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109462449
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109461213
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine
CID 109460452

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 109460103) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(OCC(F)(F)F)c1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WJAFWLZGMVMLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3.HI/c1-25-20(27-17-7-4-9-19(13-17)29-11-5-10-28-2)26-14-16-6-3-8-18(12-16)30-15-21(22,23)24;/h3-4,6-9,12-13H,5,10-11,14-15H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 553.36 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109460103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).