1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

C19H25FN4O — CID 111001503

IUPAC1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NC(C)C(C)C
InChIInChI=1S/C19H25FN4O/c1-13(2)14(3)24-19(21-4)23-12-15-9-10-22-18(11-15)25-17-7-5-16(20)6-8-17/h5-11,13-14H,12H2,1-4H3,(H2,21,23,24)
InChIKeyKHUGPTSBDGPJFS-UHFFFAOYSA-N
MW344.43 g/mol
LogP3.72
Rot. Bonds6

About 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine

1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (PubChem CID 111001503) has the molecular formula C19H25FN4O and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
PubChem CID111001503
Molecular FormulaC19H25FN4O
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Name1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
SMILESC/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NC(C)C(C)C
InChIInChI=1S/C19H25FN4O/c1-13(2)14(3)24-19(21-4)23-12-15-9-10-22-18(11-15)25-17-7-5-16(20)6-8-17/h5-11,13-14H,12H2,1-4H3,(H2,21,23,24)
InChIKeyKHUGPTSBDGPJFS-UHFFFAOYSA-N
XLogP3.72
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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-(4-ethoxyphenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000480
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231831
1-[(2-methoxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002774
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135857
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962449
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962448
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893355
1-[(2-ethoxyphenyl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111881307
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955076
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611417
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851387
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109431758

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine (CID 111001503) is 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is C/N=C(/NCc1ccnc(Oc2ccc(F)cc2)c1)NC(C)C(C)C.
What is the InChIKey of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
The InChIKey is KHUGPTSBDGPJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O/c1-13(2)14(3)24-19(21-4)23-12-15-9-10-22-18(11-15)25-17-7-5-16(20)6-8-17/h5-11,13-14H,12H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine?
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine has a molecular weight of 344.43 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 111001503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).