1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

C22H31N3O3S — CID 111686756

IUPAC1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C22H31N3O3S/c1-5-23-22(24-14-18(3)28-21-9-7-6-8-17(21)2)25-15-19-10-12-20(13-11-19)16-29(4,26)27/h6-13,18H,5,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyNPSQPLSGZIXTRG-UHFFFAOYSA-N
MW417.58 g/mol
LogP3.06
Rot. Bonds9

About 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111686756) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111686756
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccccc1C
InChIInChI=1S/C22H31N3O3S/c1-5-23-22(24-14-18(3)28-21-9-7-6-8-17(21)2)25-15-19-10-12-20(13-11-19)16-29(4,26)27/h6-13,18H,5,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyNPSQPLSGZIXTRG-UHFFFAOYSA-N
XLogP3.06
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 53.06
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

2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686605
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
N-ethyl-3-[[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111686574
N-ethyl-2-[[ethylamino-[2-(2-methylphenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111686449
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111686902
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111686580
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686746
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111686305
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683006
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111686060

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine (CID 111686756) is 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CS(C)(=O)=O)cc1)NCC(C)Oc1ccccc1C.
What is the InChIKey of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is NPSQPLSGZIXTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-5-23-22(24-14-18(3)28-21-9-7-6-8-17(21)2)25-15-19-10-12-20(13-11-19)16-29(4,26)27/h6-13,18H,5,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 417.58 g/mol, XLogP of 3.06, 9 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-methylphenoxy)propyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111686756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).