2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine

C12H27N3O3S — CID 111510456

IUPAC2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCOCCS(C)(=O)=O
InChIInChI=1S/C12H27N3O3S/c1-4-5-6-7-14-12(13-2)15-8-9-18-10-11-19(3,16)17/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyALQIMHPSGBXMHA-UHFFFAOYSA-N
MW293.43 g/mol
LogP0.40
Rot. Bonds10

About 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine

2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine (PubChem CID 111510456) has the molecular formula C12H27N3O3S and a molecular weight of 293.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
PubChem CID111510456
Molecular FormulaC12H27N3O3S
Molecular Weight293.43 g/mol
Exact Mass293.18
IUPAC Name2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCCOCCS(C)(=O)=O
InChIInChI=1S/C12H27N3O3S/c1-4-5-6-7-14-12(13-2)15-8-9-18-10-11-19(3,16)17/h4-11H2,1-3H3,(H2,13,14,15)
InChIKeyALQIMHPSGBXMHA-UHFFFAOYSA-N
XLogP0.40
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 50.40
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-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111239895
1-(3-butoxypropyl)-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111239894
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519250
2-methyl-1-(2-methylsulfonylethyl)-3-nonylguanidine;hydroiodide
CID 111385954
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111519175
1-(2-ethoxyethyl)-2-methyl-3-(2-methylsulfonylethyl)guanidine
CID 111896585
1-(2-ethoxyethyl)-3-hexyl-2-methylguanidine
CID 111161505
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-nonylguanidine;hydroiodide
CID 111518762
1-butan-2-yl-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111492005
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
CID 111499418
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 109470445

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine (CID 111510456) is 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine is CCCCCN/C(=N\C)NCCOCCS(C)(=O)=O.
What is the InChIKey of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine?
The InChIKey is ALQIMHPSGBXMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O3S/c1-4-5-6-7-14-12(13-2)15-8-9-18-10-11-19(3,16)17/h4-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine?
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine has a molecular weight of 293.43 g/mol, XLogP of 0.40, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-pentylguanidine is sourced from PubChem (CID 111510456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).