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

C22H27N5O — CID 111277463

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H27N5O/c1-18-8-10-21(11-9-18)28-13-12-24-22(23-2)25-14-20-15-26-27(17-20)16-19-6-4-3-5-7-19/h3-11,15,17H,12-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyFIGAHNOQCFYEGT-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.98
Rot. Bonds8

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

1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111277463) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111277463
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(/NCCOc1ccc(C)cc1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H27N5O/c1-18-8-10-21(11-9-18)28-13-12-24-22(23-2)25-14-20-15-26-27(17-20)16-19-6-4-3-5-7-19/h3-11,15,17H,12-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyFIGAHNOQCFYEGT-UHFFFAOYSA-N
XLogP2.98
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.98
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]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111410009
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111277497
1-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111900371
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971889
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111276632
1-[(1-benzylpyrazol-4-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944712
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193788
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111651872
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706465
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111277800
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111643252

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111277463) is 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is C/N=C(/NCCOc1ccc(C)cc1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is FIGAHNOQCFYEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-18-8-10-21(11-9-18)28-13-12-24-22(23-2)25-14-20-15-26-27(17-20)16-19-6-4-3-5-7-19/h3-11,15,17H,12-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 377.49 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111277463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).