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

C22H31N3O2S — CID 111766527

IUPAC1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCc1cccs1
InChIInChI=1S/C22H31N3O2S/c1-2-23-22(24-11-8-21-7-4-14-28-21)25-16-18-5-3-6-19(15-18)17-27-20-9-12-26-13-10-20/h3-7,14-15,20H,2,8-13,16-17H2,1H3,(H2,23,24,25)
InChIKeyQHRBPLWAGUPCQH-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.74
Rot. Bonds9

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

1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111766527) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111766527
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCc1cccs1
InChIInChI=1S/C22H31N3O2S/c1-2-23-22(24-11-8-21-7-4-14-28-21)25-16-18-5-3-6-19(15-18)17-27-20-9-12-26-13-10-20/h3-7,14-15,20H,2,8-13,16-17H2,1H3,(H2,23,24,25)
InChIKeyQHRBPLWAGUPCQH-UHFFFAOYSA-N
XLogP3.74
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.74
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-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-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-(3-butoxypropyl)-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763994
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111767363
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111769267
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111759033
1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768002
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111350790
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111766527) is 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine is CCN/C(=N\Cc1cccc(COC2CCOCC2)c1)NCCc1cccs1.
What is the InChIKey of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is QHRBPLWAGUPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-2-23-22(24-11-8-21-7-4-14-28-21)25-16-18-5-3-6-19(15-18)17-27-20-9-12-26-13-10-20/h3-7,14-15,20H,2,8-13,16-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine?
1-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 401.58 g/mol, XLogP of 3.74, 9 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-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111766527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).