1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

C16H22FN5O — CID 111713992

IUPAC1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(OC)c1ccc(F)cc1
InChIInChI=1S/C16H22FN5O/c1-18-16(19-10-14-8-9-21-22(14)2)20-11-15(23-3)12-4-6-13(17)7-5-12/h4-9,15H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyQAAOXQZTDXWTON-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.61
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine

1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111713992) has the molecular formula C16H22FN5O and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111713992
Molecular FormulaC16H22FN5O
Molecular Weight319.38 g/mol
Exact Mass319.18
IUPAC Name1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccnn1C)NCC(OC)c1ccc(F)cc1
InChIInChI=1S/C16H22FN5O/c1-18-16(19-10-14-8-9-21-22(14)2)20-11-15(23-3)12-4-6-13(17)7-5-12/h4-9,15H,10-11H2,1-3H3,(H2,18,19,20)
InChIKeyQAAOXQZTDXWTON-UHFFFAOYSA-N
XLogP1.61
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.61
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'}

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Related Compounds

1-[2-(3-chlorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111691066
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111714014
1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954758
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111419752
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-propylguanidine
CID 111714028
1-[2-(diethylamino)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953511
2-methyl-1-[2-(4-methylphenyl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111622603
1-[2-(3-fluorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111681476
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111714104
1-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methylguanidine
CID 111713848
1-(2,2-dicyclopropylethyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111691019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111713992) is 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(\NCc1ccnn1C)NCC(OC)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is QAAOXQZTDXWTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O/c1-18-16(19-10-14-8-9-21-22(14)2)20-11-15(23-3)12-4-6-13(17)7-5-12/h4-9,15H,10-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 319.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111713992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).