1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine

C16H36N4O2S — CID 111128203

IUPAC1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C16H36N4O2S/c1-6-9-11-15(7-2)14-19-16(17-4)18-12-10-13-20(8-3)23(5,21)22/h15H,6-14H2,1-5H3,(H2,17,18,19)
InChIKeyGYADWPOSHPYQGG-UHFFFAOYSA-N
MW348.56 g/mol
LogP2.04
Rot. Bonds12

About 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine

1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine (PubChem CID 111128203) has the molecular formula C16H36N4O2S and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
PubChem CID111128203
Molecular FormulaC16H36N4O2S
Molecular Weight348.56 g/mol
Exact Mass348.26
IUPAC Name1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
SMILESCCCCC(CC)CN/C(=N\C)NCCCN(CC)S(C)(=O)=O
InChIInChI=1S/C16H36N4O2S/c1-6-9-11-15(7-2)14-19-16(17-4)18-12-10-13-20(8-3)23(5,21)22/h15H,6-14H2,1-5H3,(H2,17,18,19)
InChIKeyGYADWPOSHPYQGG-UHFFFAOYSA-N
XLogP2.04
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 52.04
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-(3-butoxypropyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111240414
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942737
1-butyl-3-(2-ethylbutyl)-2-methylguanidine;hydroiodide
CID 111778360
1-ethyl-2-(2-ethylbutyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111891293
1-(2-ethylhexyl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613242
1-(2-ethylhexyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111127810
1-(cyclopropylmethyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111869129
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405113
1-(2-ethylhexyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981078
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245079
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415817
1-[4-(diethylamino)butyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890669

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine (CID 111128203) is 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine is CCCCC(CC)CN/C(=N\C)NCCCN(CC)S(C)(=O)=O.
What is the InChIKey of 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
The InChIKey is GYADWPOSHPYQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N4O2S/c1-6-9-11-15(7-2)14-19-16(17-4)18-12-10-13-20(8-3)23(5,21)22/h15H,6-14H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine?
1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine has a molecular weight of 348.56 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 111128203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).