1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C22H27FIN5O — CID 111684003

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C22H26FN5O.HI/c1-17(29-21-7-4-3-6-20(21)23)16-26-22(24-2)25-14-12-18-8-10-19(11-9-18)28-15-5-13-27-28;/h3-11,13,15,17H,12,14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyFLTFSQBRCIFSJR-UHFFFAOYSA-N
MW523.39 g/mol
LogP3.80
Rot. Bonds8

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111684003) has the molecular formula C22H27FIN5O and a molecular weight of 523.39 g/mol. Its IUPAC name is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111684003
Molecular FormulaC22H27FIN5O
Molecular Weight523.39 g/mol
Exact Mass523.12
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C22H26FN5O.HI/c1-17(29-21-7-4-3-6-20(21)23)16-26-22(24-2)25-14-12-18-8-10-19(11-9-18)28-15-5-13-27-28;/h3-11,13,15,17H,12,14,16H2,1-2H3,(H2,24,25,26);1H
InChIKeyFLTFSQBRCIFSJR-UHFFFAOYSA-N
XLogP3.80
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111677695
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111685009
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111494981
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111339674
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684375
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111395578
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111685014
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111685013

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111684003) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is FLTFSQBRCIFSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.HI/c1-17(29-21-7-4-3-6-20(21)23)16-26-22(24-2)25-14-12-18-8-10-19(11-9-18)28-15-5-13-27-28;/h3-11,13,15,17H,12,14,16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111684003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).