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

C22H25N5O — CID 111555731

IUPAC2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H25N5O/c1-3-15-28-21-8-5-4-7-19(21)17-25-22(23-2)24-16-18-9-11-20(12-10-18)27-14-6-13-26-27/h3-14H,1,15-17H2,2H3,(H2,23,24,25)
InChIKeyWOERJNVLAUUMFW-UHFFFAOYSA-N
MW375.48 g/mol
LogP3.30
Rot. Bonds8

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

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (PubChem CID 111555731) has the molecular formula C22H25N5O and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
PubChem CID111555731
Molecular FormulaC22H25N5O
Molecular Weight375.48 g/mol
Exact Mass375.21
IUPAC Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C22H25N5O/c1-3-15-28-21-8-5-4-7-19(21)17-25-22(23-2)24-16-18-9-11-20(12-10-18)27-14-6-13-26-27/h3-14H,1,15-17H2,2H3,(H2,23,24,25)
InChIKeyWOERJNVLAUUMFW-UHFFFAOYSA-N
XLogP3.30
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.30
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111556039
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111556038
2-methyl-1-prop-2-enyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110981048
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111555175
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556864
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111793880
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111880792
1-(2-ethoxyethyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111894589

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine (CID 111555731) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N\C)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
The InChIKey is WOERJNVLAUUMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O/c1-3-15-28-21-8-5-4-7-19(21)17-25-22(23-2)24-16-18-9-11-20(12-10-18)27-14-6-13-26-27/h3-14H,1,15-17H2,2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine?
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine has a molecular weight of 375.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111555731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).