1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H27FIN5O — CID 111685013

IUPAC1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C22H26FN5O.HI/c1-17(29-21-11-6-5-10-20(21)23)14-25-22(24-2)26-15-18-8-3-4-9-19(18)16-28-13-7-12-27-28;/h3-13,17H,14-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyLONMPQMVFFTEKY-UHFFFAOYSA-N
MW523.39 g/mol
LogP3.82
Rot. Bonds8

About 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111685013) 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-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111685013
Molecular FormulaC22H27FIN5O
Molecular Weight523.39 g/mol
Exact Mass523.12
IUPAC Name1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)NCC(C)Oc1ccccc1F.I
InChIInChI=1S/C22H26FN5O.HI/c1-17(29-21-11-6-5-10-20(21)23)14-25-22(24-2)26-15-18-8-3-4-9-19(18)16-28-13-7-12-27-28;/h3-13,17H,14-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyLONMPQMVFFTEKY-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111685014
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684375
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111684171
1-[2-(diethylamino)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851182
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111684435
1-benzyl-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111492876
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine
CID 111683846
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851028
1-ethyl-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851027
2-methyl-1-propan-2-yl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111126243
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111683841
2-methyl-1-(3-methylbutyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110979205

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111685013) is 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1Cn1cccn1)NCC(C)Oc1ccccc1F.I.
What is the InChIKey of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LONMPQMVFFTEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.HI/c1-17(29-21-11-6-5-10-20(21)23)14-25-22(24-2)26-15-18-8-3-4-9-19(18)16-28-13-7-12-27-28;/h3-13,17H,14-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 3.82, 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-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111685013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).