1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C22H27FIN5O — CID 111904298

IUPAC1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(OCc2cccc(F)c2)cc1.I
InChIInChI=1S/C22H26FN5O.HI/c1-24-22(25-11-3-13-28-14-4-12-27-28)26-16-18-7-9-21(10-8-18)29-17-19-5-2-6-20(23)15-19;/h2,4-10,12,14-15H,3,11,13,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyCNVVXSVNMZTNEW-UHFFFAOYSA-N
MW523.39 g/mol
LogP3.97
Rot. Bonds9

About 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111904298) has the molecular formula C22H27FIN5O and a molecular weight of 523.39 g/mol. Its IUPAC name is 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111904298
Molecular FormulaC22H27FIN5O
Molecular Weight523.39 g/mol
Exact Mass523.12
IUPAC Name1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCn1cccn1)NCc1ccc(OCc2cccc(F)c2)cc1.I
InChIInChI=1S/C22H26FN5O.HI/c1-24-22(25-11-3-13-28-14-4-12-27-28)26-16-18-7-9-21(10-8-18)29-17-19-5-2-6-20(23)15-19;/h2,4-10,12,14-15H,3,11,13,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyCNVVXSVNMZTNEW-UHFFFAOYSA-N
XLogP3.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.39
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluorophenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111875848
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111903853
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906616
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
2-methyl-1-[(3-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111901025
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111182835
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906267
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111395599
1-cyclopropyl-3-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110933864
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903720
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903672
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111904298) is 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is C/N=C(\NCCCn1cccn1)NCc1ccc(OCc2cccc(F)c2)cc1.I.
What is the InChIKey of 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is CNVVXSVNMZTNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O.HI/c1-24-22(25-11-3-13-28-14-4-12-27-28)26-16-18-7-9-21(10-8-18)29-17-19-5-2-6-20(23)15-19;/h2,4-10,12,14-15H,3,11,13,16-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 523.39 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111904298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).