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

C22H27N5O2 — CID 111409947

IUPAC1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C22H27N5O2/c1-3-23-22(24-13-14-29-21-11-9-20(28-2)10-12-21)25-15-18-16-26-27(17-18)19-7-5-4-6-8-19/h4-12,16-17H,3,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyXGHKKNHMUVZUBA-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.02
Rot. Bonds9

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

1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111409947) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111409947
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCOc1ccc(OC)cc1
InChIInChI=1S/C22H27N5O2/c1-3-23-22(24-13-14-29-21-11-9-20(28-2)10-12-21)25-15-18-16-26-27(17-18)19-7-5-4-6-8-19/h4-12,16-17H,3,13-15H2,1-2H3,(H2,23,24,25)
InChIKeyXGHKKNHMUVZUBA-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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

1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111410599
1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193892
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541
1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111005324
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111237176
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111718366
1-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111123785
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111710942
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111531060

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111409947) is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cnn(-c2ccccc2)c1)NCCOc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is XGHKKNHMUVZUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-23-22(24-13-14-29-21-11-9-20(28-2)10-12-21)25-15-18-16-26-27(17-18)19-7-5-4-6-8-19/h4-12,16-17H,3,13-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 393.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111409947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).