1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C17H27F3IN3O2 — CID 111714414

IUPAC1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-12(2)7-9-24-10-8-22-17(21-3)23-11-13-14(18)5-4-6-15(13)25-16(19)20;/h4-6,12,16H,7-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyIHMLPQMFQGODPQ-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.77
Rot. Bonds10

About 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111714414) has the molecular formula C17H27F3IN3O2 and a molecular weight of 489.32 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111714414
Molecular FormulaC17H27F3IN3O2
Molecular Weight489.32 g/mol
Exact Mass489.11
IUPAC Name1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-12(2)7-9-24-10-8-22-17(21-3)23-11-13-14(18)5-4-6-15(13)25-16(19)20;/h4-6,12,16H,7-11H2,1-3H3,(H2,21,22,23);1H
InChIKeyIHMLPQMFQGODPQ-UHFFFAOYSA-N
XLogP3.77
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.77
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-butan-2-yl-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545326
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111714423
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971215
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111714163
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111714285
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111714151
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111902045
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111714380
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111362701
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111714308
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111971340
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111714283

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111714414) is 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCc1c(F)cccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is IHMLPQMFQGODPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2.HI/c1-12(2)7-9-24-10-8-22-17(21-3)23-11-13-14(18)5-4-6-15(13)25-16(19)20;/h4-6,12,16H,7-11H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 489.32 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111714414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).