1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine

C24H33N3O2S — CID 111767363

IUPAC1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCSc1ccccc1
InChIInChI=1S/C24H33N3O2S/c1-2-25-24(26-13-16-30-23-9-4-3-5-10-23)27-18-20-7-6-8-21(17-20)19-29-22-11-14-28-15-12-22/h3-10,17,22H,2,11-16,18-19H2,1H3,(H2,25,26,27)
InChIKeyQSLGHHUKSHOGKM-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.23
Rot. Bonds10

About 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine

1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111767363) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111767363
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCSc1ccccc1
InChIInChI=1S/C24H33N3O2S/c1-2-25-24(26-13-16-30-23-9-4-3-5-10-23)27-18-20-7-6-8-21(17-20)19-29-22-11-14-28-15-12-22/h3-10,17,22H,2,11-16,18-19H2,1H3,(H2,25,26,27)
InChIKeyQSLGHHUKSHOGKM-UHFFFAOYSA-N
XLogP4.23
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.23
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

1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109410246
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111769267
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766527
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111759033
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768002

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111767363) is 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is QSLGHHUKSHOGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-2-25-24(26-13-16-30-23-9-4-3-5-10-23)27-18-20-7-6-8-21(17-20)19-29-22-11-14-28-15-12-22/h3-10,17,22H,2,11-16,18-19H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine?
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 427.61 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111767363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).