1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine

C26H38N4O2 — CID 111768047

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN(CCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C26H38N4O2/c1-3-30(24-11-5-4-6-12-24)16-8-15-28-26(27-2)29-20-22-9-7-10-23(19-22)21-32-25-13-17-31-18-14-25/h4-7,9-12,19,25H,3,8,13-18,20-21H2,1-2H3,(H2,27,28,29)
InChIKeyAXHCBTOZNDQLBS-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.96
Rot. Bonds11

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (PubChem CID 111768047) has the molecular formula C26H38N4O2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
PubChem CID111768047
Molecular FormulaC26H38N4O2
Molecular Weight438.62 g/mol
Exact Mass438.30
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
SMILESCCN(CCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1)c1ccccc1
InChIInChI=1S/C26H38N4O2/c1-3-30(24-11-5-4-6-12-24)16-8-15-28-26(27-2)29-20-22-9-7-10-23(19-22)21-32-25-13-17-31-18-14-25/h4-7,9-12,19,25H,3,8,13-18,20-21H2,1-2H3,(H2,27,28,29)
InChIKeyAXHCBTOZNDQLBS-UHFFFAOYSA-N
XLogP3.96
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-propylguanidine
CID 111763487
1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763326
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768805
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763594
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111762430
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667510
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111390487
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111767252
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410028
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763100
N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111390183
1-cyclohexyl-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758821

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine (CID 111768047) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is CCN(CCCN/C(=N\C)NCc1cccc(COC2CCOCC2)c1)c1ccccc1.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
The InChIKey is AXHCBTOZNDQLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O2/c1-3-30(24-11-5-4-6-12-24)16-8-15-28-26(27-2)29-20-22-9-7-10-23(19-22)21-32-25-13-17-31-18-14-25/h4-7,9-12,19,25H,3,8,13-18,20-21H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine has a molecular weight of 438.62 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111768047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).