1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

C22H27N5O2 — CID 111410009

IUPAC1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H27N5O2/c1-23-22(24-12-13-29-21-10-8-20(28-2)9-11-21)25-14-19-15-26-27(17-19)16-18-6-4-3-5-7-18/h3-11,15,17H,12-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyGTRSUUZAHGGMQS-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.68
Rot. Bonds9

About 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine

1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (PubChem CID 111410009) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
PubChem CID111410009
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCOc1ccc(OC)cc1)NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H27N5O2/c1-23-22(24-12-13-29-21-10-8-20(28-2)9-11-21)25-14-19-15-26-27(17-19)16-18-6-4-3-5-7-18/h3-11,15,17H,12-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyGTRSUUZAHGGMQS-UHFFFAOYSA-N
XLogP2.68
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1-benzylpyrazol-4-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895497
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-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111277497
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111410599
1-[(1-benzylpyrazol-4-yl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944712
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine
CID 111651872
1-[(3-chlorophenyl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine
CID 111175984
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376173
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193788
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111292004
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111410708

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine (CID 111410009) is 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is C/N=C(/NCCOc1ccc(OC)cc1)NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
The InChIKey is GTRSUUZAHGGMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-23-22(24-12-13-29-21-10-8-20(28-2)9-11-21)25-14-19-15-26-27(17-19)16-18-6-4-3-5-7-18/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]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine?
1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine has a molecular weight of 393.49 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrazol-4-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine is sourced from PubChem (CID 111410009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).