1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C18H31FIN3O2 — CID 111625213

IUPAC1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-18(2,15-7-5-8-16(19)13-15)14-22-17(20-3)21-9-6-10-24-12-11-23-4;/h5,7-8,13H,6,9-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyDHHGUUBKLSLAEX-UHFFFAOYSA-N
MW467.37 g/mol
LogP2.94
Rot. Bonds10

About 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111625213) has the molecular formula C18H31FIN3O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111625213
Molecular FormulaC18H31FIN3O2
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Name1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(C)(C)c1cccc(F)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-18(2,15-7-5-8-16(19)13-15)14-22-17(20-3)21-9-6-10-24-12-11-23-4;/h5,7-8,13H,6,9-12,14H2,1-4H3,(H2,20,21,22);1H
InChIKeyDHHGUUBKLSLAEX-UHFFFAOYSA-N
XLogP2.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 52.94
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-[2-(3-fluorophenyl)-2-methylpropyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111625615
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406462
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111223376
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111794231
1-[2-(3-tert-butylphenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111578651
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine;hydroiodide
CID 111625101
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111625148
1-[2-(2,4-difluorophenoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111787304
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111625321
N-[2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111625252
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111625602
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111625213) is 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC(C)(C)c1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is DHHGUUBKLSLAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O2.HI/c1-18(2,15-7-5-8-16(19)13-15)14-22-17(20-3)21-9-6-10-24-12-11-23-4;/h5,7-8,13H,6,9-12,14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 467.37 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111625213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).