1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C23H26N4O2 — CID 110952298

IUPAC1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N/C)NCc2ccccc2)cn1
InChIInChI=1S/C23H26N4O2/c1-3-28-20-11-7-8-12-21(20)29-22-14-13-19(16-25-22)17-27-23(24-2)26-15-18-9-5-4-6-10-18/h4-14,16H,3,15,17H2,1-2H3,(H2,24,26,27)
InChIKeyMFTVTADZVYUPTO-UHFFFAOYSA-N
MW390.49 g/mol
LogP4.14
Rot. Bonds8

About 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 110952298) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID110952298
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1Oc1ccc(CN/C(=N/C)NCc2ccccc2)cn1
InChIInChI=1S/C23H26N4O2/c1-3-28-20-11-7-8-12-21(20)29-22-14-13-19(16-25-22)17-27-23(24-2)26-15-18-9-5-4-6-10-18/h4-14,16H,3,15,17H2,1-2H3,(H2,24,26,27)
InChIKeyMFTVTADZVYUPTO-UHFFFAOYSA-N
XLogP4.14
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 54.14
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

1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111901120
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609253
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013349
1-benzyl-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 110954680
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262215
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111380315
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307
1-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528002
N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207122
4-ethoxy-N-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111960132
1-butyl-3-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151440

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 110952298) is 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCOc1ccccc1Oc1ccc(CN/C(=N/C)NCc2ccccc2)cn1.
What is the InChIKey of 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is MFTVTADZVYUPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-3-28-20-11-7-8-12-21(20)29-22-14-13-19(16-25-22)17-27-23(24-2)26-15-18-9-5-4-6-10-18/h4-14,16H,3,15,17H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 390.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110952298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).