1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C20H23FIN5O — CID 111954758

IUPAC1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(F)cc2)cc1)NCc1ccnn1C.I
InChIInChI=1S/C20H22FN5O.HI/c1-22-20(24-14-17-11-12-25-26(17)2)23-13-15-3-7-18(8-4-15)27-19-9-5-16(21)6-10-19;/h3-12H,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyUEHBYJCXUPLVSH-UHFFFAOYSA-N
MW495.34 g/mol
LogP3.83
Rot. Bonds6

About 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954758) has the molecular formula C20H23FIN5O and a molecular weight of 495.34 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954758
Molecular FormulaC20H23FIN5O
Molecular Weight495.34 g/mol
Exact Mass495.09
IUPAC Name1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(F)cc2)cc1)NCc1ccnn1C.I
InChIInChI=1S/C20H22FN5O.HI/c1-22-20(24-14-17-11-12-25-26(17)2)23-13-15-3-7-18(8-4-15)27-19-9-5-16(21)6-10-19;/h3-12H,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyUEHBYJCXUPLVSH-UHFFFAOYSA-N
XLogP3.83
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.34
LogP ≤ 53.83
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-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956268
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955076
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111419752
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955898
1-[(3-bromo-5-fluorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954086
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111713992
4-[[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111956227
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953504
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111249985
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953750

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954758) is 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2ccc(F)cc2)cc1)NCc1ccnn1C.I.
What is the InChIKey of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is UEHBYJCXUPLVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O.HI/c1-22-20(24-14-17-11-12-25-26(17)2)23-13-15-3-7-18(8-4-15)27-19-9-5-16(21)6-10-19;/h3-12H,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 495.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).