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

C16H28FIN4O — CID 111650895

IUPAC1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H27FN4O.HI/c1-18-16(19-9-11-21(2)10-4-12-22-3)20-13-14-5-7-15(17)8-6-14;/h5-8H,4,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyVMVVCADRSPQRJE-UHFFFAOYSA-N
MW438.33 g/mol
LogP2.08
Rot. Bonds9

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

1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111650895) has the molecular formula C16H28FIN4O and a molecular weight of 438.33 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111650895
Molecular FormulaC16H28FIN4O
Molecular Weight438.33 g/mol
Exact Mass438.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CCCOC)NCc1ccc(F)cc1.I
InChIInChI=1S/C16H27FN4O.HI/c1-18-16(19-9-11-21(2)10-4-12-22-3)20-13-14-5-7-15(17)8-6-14;/h5-8H,4,9-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyVMVVCADRSPQRJE-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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-[[4-(methoxymethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652377
2-(4-fluorophenyl)-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111652307
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111651963
1-[2-(4-fluorophenyl)ethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111228804
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111653413
1-[(3-bromo-5-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111650752
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243482
ethyl 4-[[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111650977
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111653480
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111653157
2-[(4-fluorophenyl)methyl]-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111650941
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111650895) is 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C)CCCOC)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is VMVVCADRSPQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4O.HI/c1-18-16(19-9-11-21(2)10-4-12-22-3)20-13-14-5-7-15(17)8-6-14;/h5-8H,4,9-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 438.33 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111650895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).