1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine

C19H25FN4O — CID 110977155

IUPAC1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C19H25FN4O/c1-14(2)9-11-23-19(21-3)24-13-15-6-5-10-22-18(15)25-17-8-4-7-16(20)12-17/h4-8,10,12,14H,9,11,13H2,1-3H3,(H2,21,23,24)
InChIKeyWTWOUDGTEQXPJV-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.72
Rot. Bonds7

About 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine

1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110977155) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110977155
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1cccnc1Oc1cccc(F)c1
InChIInChI=1S/C19H25FN4O/c1-14(2)9-11-23-19(21-3)24-13-15-6-5-10-22-18(15)25-17-8-4-7-16(20)12-17/h4-8,10,12,14H,9,11,13H2,1-3H3,(H2,21,23,24)
InChIKeyWTWOUDGTEQXPJV-UHFFFAOYSA-N
XLogP3.72
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 53.72
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]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362533
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-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-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183961
1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
3-[2-[[N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668368
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111949655
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine
CID 111590543
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378695
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119847855
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111006992

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110977155) is 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine is C/N=C(\NCCC(C)C)NCc1cccnc1Oc1cccc(F)c1.
What is the InChIKey of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is WTWOUDGTEQXPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-14(2)9-11-23-19(21-3)24-13-15-6-5-10-22-18(15)25-17-8-4-7-16(20)12-17/h4-8,10,12,14H,9,11,13H2,1-3H3,(H2,21,23,24).
What are the key properties of 1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 344.43 g/mol, XLogP of 3.72, 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]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110977155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).