1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C25H30N4O2 — CID 111340831

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCc1ccccc1OC
InChIInChI=1S/C25H30N4O2/c1-3-26-25(28-16-14-21-10-4-5-13-24(21)30-2)29-18-20-9-8-12-23(17-20)31-19-22-11-6-7-15-27-22/h4-13,15,17H,3,14,16,18-19H2,1-2H3,(H2,26,28,29)
InChIKeyJKQCAZBARFUATE-UHFFFAOYSA-N
MW418.54 g/mol
LogP3.97
Rot. Bonds10

About 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111340831) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111340831
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCc1ccccc1OC
InChIInChI=1S/C25H30N4O2/c1-3-26-25(28-16-14-21-10-4-5-13-24(21)30-2)29-18-20-9-8-12-23(17-20)31-19-22-11-6-7-15-27-22/h4-13,15,17H,3,14,16,18-19H2,1-2H3,(H2,26,28,29)
InChIKeyJKQCAZBARFUATE-UHFFFAOYSA-N
XLogP3.97
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.97
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-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339124
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111360835
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 110971307
3-[2-[[N-ethyl-N'-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631749
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
1-ethyl-3-(2-phenylethyl)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111135382
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249326
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339717
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339766
1-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110956861
2-[3-[[[ethylamino-[(2-methoxyphenyl)methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763120

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111340831) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCCc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is JKQCAZBARFUATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-3-26-25(28-16-14-21-10-4-5-13-24(21)30-2)29-18-20-9-8-12-23(17-20)31-19-22-11-6-7-15-27-22/h4-13,15,17H,3,14,16,18-19H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 418.54 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111340831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).