1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C16H28FIN4O — CID 111228804

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1)NCCN(C)CCOC.I
InChIInChI=1S/C16H27FN4O.HI/c1-18-16(20-10-11-21(2)12-13-22-3)19-9-8-14-4-6-15(17)7-5-14;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyPXXQFDNUPKURAB-UHFFFAOYSA-N
MW438.33 g/mol
LogP1.73
Rot. Bonds9

About 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111228804) has the molecular formula C16H28FIN4O and a molecular weight of 438.33 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111228804
Molecular FormulaC16H28FIN4O
Molecular Weight438.33 g/mol
Exact Mass438.13
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(F)cc1)NCCN(C)CCOC.I
InChIInChI=1S/C16H27FN4O.HI/c1-18-16(20-10-11-21(2)12-13-22-3)19-9-8-14-4-6-15(17)7-5-14;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyPXXQFDNUPKURAB-UHFFFAOYSA-N
XLogP1.73
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111213132
1-[3-[2-methoxyethyl(methyl)amino]propyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111170160
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111652307
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198510
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339902
methyl 4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111650355
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243483
N-[4-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111653524
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974894
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225380

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111228804) is 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(F)cc1)NCCN(C)CCOC.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PXXQFDNUPKURAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O.HI/c1-18-16(20-10-11-21(2)12-13-22-3)19-9-8-14-4-6-15(17)7-5-14;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 438.33 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111228804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).