1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

C22H28N6O2 — CID 111863770

IUPAC1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(OCCOC)nc1
InChIInChI=1S/C22H28N6O2/c1-23-22(26-17-19-6-9-21(25-16-19)30-15-14-29-2)24-12-10-18-4-7-20(8-5-18)28-13-3-11-27-28/h3-9,11,13,16H,10,12,14-15,17H2,1-2H3,(H2,23,24,26)
InChIKeyHWUIHZASKGTBQE-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.20
Rot. Bonds10

About 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine

1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (PubChem CID 111863770) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
PubChem CID111863770
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(OCCOC)nc1
InChIInChI=1S/C22H28N6O2/c1-23-22(26-17-19-6-9-21(25-16-19)30-15-14-29-2)24-12-10-18-4-7-20(8-5-18)28-13-3-11-27-28/h3-9,11,13,16H,10,12,14-15,17H2,1-2H3,(H2,23,24,26)
InChIKeyHWUIHZASKGTBQE-UHFFFAOYSA-N
XLogP2.20
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863769
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864594
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864107
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171081
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191122
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863795
methyl 4-[2-[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]ethyl]benzoate
CID 111864080
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340047
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005075
1-[2-(2-fluorophenyl)ethyl]-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111362304

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The IUPAC name of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine (CID 111863770) is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ccc(OCCOC)nc1.
What is the InChIKey of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
The InChIKey is HWUIHZASKGTBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-23-22(26-17-19-6-9-21(25-16-19)30-15-14-29-2)24-12-10-18-4-7-20(8-5-18)28-13-3-11-27-28/h3-9,11,13,16H,10,12,14-15,17H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine?
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine has a molecular weight of 408.51 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine is sourced from PubChem (CID 111863770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).