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

C21H25N5O — CID 111277497

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H25N5O/c1-17-8-10-20(11-9-17)27-13-12-23-21(22-2)24-14-18-15-25-26(16-18)19-6-4-3-5-7-19/h3-11,15-16H,12-14H2,1-2H3,(H2,22,23,24)
InChIKeySBZLIIKRGRJIQK-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.92
Rot. Bonds7

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111277497) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111277497
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H25N5O/c1-17-8-10-20(11-9-17)27-13-12-23-21(22-2)24-14-18-15-25-26(16-18)19-6-4-3-5-7-19/h3-11,15-16H,12-14H2,1-2H3,(H2,22,23,24)
InChIKeySBZLIIKRGRJIQK-UHFFFAOYSA-N
XLogP2.92
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.92
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-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277463
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111410599
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871682
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111404452
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
N-[2-(4-methylphenoxy)ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 38449360
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111402881
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410009

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111277497) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCCOc1ccc(C)cc1)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is SBZLIIKRGRJIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O/c1-17-8-10-20(11-9-17)27-13-12-23-21(22-2)24-14-18-15-25-26(16-18)19-6-4-3-5-7-19/h3-11,15-16H,12-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 363.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111277497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).