1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C20H23N5O — CID 111251127

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OC)c1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H23N5O/c1-21-20(22-12-16-7-6-10-19(11-16)26-2)23-13-17-14-24-25(15-17)18-8-4-3-5-9-18/h3-11,14-15H,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyYDEDOLYARQUMGH-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.75
Rot. Bonds6

About 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111251127) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111251127
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cccc(OC)c1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H23N5O/c1-21-20(22-12-16-7-6-10-19(11-16)26-2)23-13-17-14-24-25(15-17)18-8-4-3-5-9-18/h3-11,14-15H,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyYDEDOLYARQUMGH-UHFFFAOYSA-N
XLogP2.75
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.75
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-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268197
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111250486
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111891221
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710822
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111277497

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111251127) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1cccc(OC)c1)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is YDEDOLYARQUMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-21-20(22-12-16-7-6-10-19(11-16)26-2)23-13-17-14-24-25(15-17)18-8-4-3-5-9-18/h3-11,14-15H,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 349.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111251127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).