1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine

C12H28N4O3S — CID 111946189

IUPAC1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCCCNS(C)(=O)=O
InChIInChI=1S/C12H28N4O3S/c1-4-19-11-6-5-8-14-12(13-2)15-9-7-10-16-20(3,17)18/h16H,4-11H2,1-3H3,(H2,13,14,15)
InChIKeyZJECZIVINIAWEV-UHFFFAOYSA-N
MW308.45 g/mol
LogP-0.09
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine

1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (PubChem CID 111946189) has the molecular formula C12H28N4O3S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
PubChem CID111946189
Molecular FormulaC12H28N4O3S
Molecular Weight308.45 g/mol
Exact Mass308.19
IUPAC Name1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCCCNS(C)(=O)=O
InChIInChI=1S/C12H28N4O3S/c1-4-19-11-6-5-8-14-12(13-2)15-9-7-10-16-20(3,17)18/h16H,4-11H2,1-3H3,(H2,13,14,15)
InChIKeyZJECZIVINIAWEV-UHFFFAOYSA-N
XLogP-0.09
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
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-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-[3-(methanesulfonamido)propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111406998
1-(2-ethoxyethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111895092
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(3-ethoxypropyl)-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111222081
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628178
tert-butyl N-[3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886369
1-(4-ethoxybutyl)-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111946295
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-[3-(methanesulfonamido)propyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204891
1-(3-cyclohexyloxypropyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111398312

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine (CID 111946189) is 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is CCOCCCCN/C(=N\C)NCCCNS(C)(=O)=O.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
The InChIKey is ZJECZIVINIAWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O3S/c1-4-19-11-6-5-8-14-12(13-2)15-9-7-10-16-20(3,17)18/h16H,4-11H2,1-3H3,(H2,13,14,15).
What are the key properties of 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine has a molecular weight of 308.45 g/mol, XLogP of -0.09, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine is sourced from PubChem (CID 111946189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).