1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C25H33N5O — CID 111952075

IUPAC1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H33N5O/c1-5-26-25(28-17-24-19(2)29-30(4)20(24)3)27-16-15-21-11-13-23(14-12-21)31-18-22-9-7-6-8-10-22/h6-14H,5,15-18H2,1-4H3,(H2,26,27,28)
InChIKeyOLMMIXXPYLGPTG-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.91
Rot. Bonds9

About 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952075) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952075
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C25H33N5O/c1-5-26-25(28-17-24-19(2)29-30(4)20(24)3)27-16-15-21-11-13-23(14-12-21)31-18-22-9-7-6-8-10-22/h6-14H,5,15-18H2,1-4H3,(H2,26,27,28)
InChIKeyOLMMIXXPYLGPTG-UHFFFAOYSA-N
XLogP3.91
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.91
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

N-[4-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950947
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782039
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
1-ethyl-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950841
1-ethyl-3-[3-(4-propan-2-ylphenyl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111979767
1-[3-[benzyl(methyl)amino]propyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952426
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950679
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
1-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952500
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111929390
2-methyl-1-(2-phenylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111134476

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952075) is 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is OLMMIXXPYLGPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-5-26-25(28-17-24-19(2)29-30(4)20(24)3)27-16-15-21-11-13-23(14-12-21)31-18-22-9-7-6-8-10-22/h6-14H,5,15-18H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 419.57 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-phenylmethoxyphenyl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).