1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

C16H23N5O — CID 111894589

IUPAC1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N5O/c1-3-22-12-10-18-16(17-2)19-13-14-5-7-15(8-6-14)21-11-4-9-20-21/h4-9,11H,3,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyLJXLERYSMMFJQE-UHFFFAOYSA-N
MW301.39 g/mol
LogP1.57
Rot. Bonds7

About 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine

1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111894589) has the molecular formula C16H23N5O and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111894589
Molecular FormulaC16H23N5O
Molecular Weight301.39 g/mol
Exact Mass301.19
IUPAC Name1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H23N5O/c1-3-22-12-10-18-16(17-2)19-13-14-5-7-15(8-6-14)21-11-4-9-20-21/h4-9,11H,3,10,12-13H2,1-2H3,(H2,17,18,19)
InChIKeyLJXLERYSMMFJQE-UHFFFAOYSA-N
XLogP1.57
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471920
1,2-dimethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydrobromide
CID 75532344
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111605792
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111247951
1-(2-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110925785
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111214279
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111399058

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 111894589) is 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is CCOCCN/C(=N\C)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is LJXLERYSMMFJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O/c1-3-22-12-10-18-16(17-2)19-13-14-5-7-15(8-6-14)21-11-4-9-20-21/h4-9,11H,3,10,12-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 301.39 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111894589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).