1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

C22H22F2N4O — CID 111362533

IUPAC1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C22H22F2N4O/c1-25-22(27-13-11-16-6-2-3-10-20(16)24)28-15-17-7-5-12-26-21(17)29-19-9-4-8-18(23)14-19/h2-10,12,14H,11,13,15H2,1H3,(H2,25,27,28)
InChIKeyKIGHVVKHJFFKKA-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.06
Rot. Bonds7

About 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111362533) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111362533
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccccc1F)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C22H22F2N4O/c1-25-22(27-13-11-16-6-2-3-10-20(16)24)28-15-17-7-5-12-26-21(17)29-19-9-4-8-18(23)14-19/h2-10,12,14H,11,13,15H2,1H3,(H2,25,27,28)
InChIKeyKIGHVVKHJFFKKA-UHFFFAOYSA-N
XLogP4.06
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350694
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977155
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183961
3-[2-[[N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668368
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110979870
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705619
1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111949655
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590543
1-[2-(3-fluorophenyl)ethyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111394835
1-[(2-fluorophenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111266766

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine (CID 111362533) is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccccc1F)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is KIGHVVKHJFFKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-25-22(27-13-11-16-6-2-3-10-20(16)24)28-15-17-7-5-12-26-21(17)29-19-9-4-8-18(23)14-19/h2-10,12,14H,11,13,15H2,1H3,(H2,25,27,28).
What are the key properties of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine?
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 396.44 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111362533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).