1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C23H25FN4O2 — CID 111853054

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Oc2cccc(OC)c2)nc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C23H25FN4O2/c1-16-11-17(7-9-21(16)24)13-27-23(25-2)28-15-18-8-10-22(26-14-18)30-20-6-4-5-19(12-20)29-3/h4-12,14H,13,15H2,1-3H3,(H2,25,27,28)
InChIKeyJZBJIXRKSNZTGV-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.20
Rot. Bonds7

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111853054) has the molecular formula C23H25FN4O2 and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID111853054
Molecular FormulaC23H25FN4O2
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Oc2cccc(OC)c2)nc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C23H25FN4O2/c1-16-11-17(7-9-21(16)24)13-27-23(25-2)28-15-18-8-10-22(26-14-18)30-20-6-4-5-19(12-20)29-3/h4-12,14H,13,15H2,1-3H3,(H2,25,27,28)
InChIKeyJZBJIXRKSNZTGV-UHFFFAOYSA-N
XLogP4.20
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.20
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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249543
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2,3-dimethylguanidine
CID 110916201
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111250125
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111361795
1-butyl-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111149946
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178537
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(3-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111854142
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939
1-(2-ethoxyethyl)-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111895587
1-(furan-2-ylmethyl)-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110934076
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134454
1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111878221

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 111853054) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(Oc2cccc(OC)c2)nc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is JZBJIXRKSNZTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2/c1-16-11-17(7-9-21(16)24)13-27-23(25-2)28-15-18-8-10-22(26-14-18)30-20-6-4-5-19(12-20)29-3/h4-12,14H,13,15H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 408.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111853054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).