1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C13H29N3O3S — CID 111401893

IUPAC1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCS(=O)(=O)CCN/C(=N/C)NCCCOCC(C)C
InChIInChI=1S/C13H29N3O3S/c1-5-20(17,18)10-8-16-13(14-4)15-7-6-9-19-11-12(2)3/h12H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyBLUYLPGMCCAKIA-UHFFFAOYSA-N
MW307.46 g/mol
LogP0.65
Rot. Bonds10

About 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401893) has the molecular formula C13H29N3O3S and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401893
Molecular FormulaC13H29N3O3S
Molecular Weight307.46 g/mol
Exact Mass307.19
IUPAC Name1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCS(=O)(=O)CCN/C(=N/C)NCCCOCC(C)C
InChIInChI=1S/C13H29N3O3S/c1-5-20(17,18)10-8-16-13(14-4)15-7-6-9-19-11-12(2)3/h12H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyBLUYLPGMCCAKIA-UHFFFAOYSA-N
XLogP0.65
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 50.65
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-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111222081
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401731
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111519175
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111634883
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111400456

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401893) is 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is CCS(=O)(=O)CCN/C(=N/C)NCCCOCC(C)C.
What is the InChIKey of 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is BLUYLPGMCCAKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O3S/c1-5-20(17,18)10-8-16-13(14-4)15-7-6-9-19-11-12(2)3/h12H,5-11H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 307.46 g/mol, XLogP of 0.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).