1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine

C13H30N4O2S — CID 111180349

IUPAC1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C13H30N4O2S/c1-6-14-13(16-11-12(3)4)15-9-8-10-17(7-2)20(5,18)19/h12H,6-11H2,1-5H3,(H2,14,15,16)
InChIKeyFKXAMEJYAHGZJK-UHFFFAOYSA-N
MW306.48 g/mol
LogP0.87
Rot. Bonds9

About 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine

1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine (PubChem CID 111180349) has the molecular formula C13H30N4O2S and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
PubChem CID111180349
Molecular FormulaC13H30N4O2S
Molecular Weight306.48 g/mol
Exact Mass306.21
IUPAC Name1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C13H30N4O2S/c1-6-14-13(16-11-12(3)4)15-9-8-10-17(7-2)20(5,18)19/h12H,6-11H2,1-5H3,(H2,14,15,16)
InChIKeyFKXAMEJYAHGZJK-UHFFFAOYSA-N
XLogP0.87
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-(2-ethylbutyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111891293
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622667
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110917856
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179938
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[2-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111679993
1-ethyl-2-(2-methylpropyl)-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111178595
1-ethyl-3-(2-ethylsulfonylethyl)-2-(2-methylpropyl)guanidine
CID 111178742
1-[2-(diethylamino)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180876
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180508
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(furan-2-ylmethyl)guanidine
CID 110938928
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111175257

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine (CID 111180349) is 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine is CCN/C(=N\CC(C)C)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine?
The InChIKey is FKXAMEJYAHGZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O2S/c1-6-14-13(16-11-12(3)4)15-9-8-10-17(7-2)20(5,18)19/h12H,6-11H2,1-5H3,(H2,14,15,16).
What are the key properties of 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine?
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine has a molecular weight of 306.48 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).