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

C11H26N4O2S — CID 110917856

IUPAC1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCNC(=NCCCN(CC)S(C)(=O)=O)NCC
InChIInChI=1S/C11H26N4O2S/c1-5-12-11(13-6-2)14-9-8-10-15(7-3)18(4,16)17/h5-10H2,1-4H3,(H2,12,13,14)
InChIKeyXDOYXNLCDVYOGI-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.23
Rot. Bonds8

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

1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (PubChem CID 110917856) has the molecular formula C11H26N4O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
PubChem CID110917856
Molecular FormulaC11H26N4O2S
Molecular Weight278.42 g/mol
Exact Mass278.18
IUPAC Name1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCNC(=NCCCN(CC)S(C)(=O)=O)NCC
InChIInChI=1S/C11H26N4O2S/c1-5-12-11(13-6-2)14-9-8-10-15(7-3)18(4,16)17/h5-10H2,1-4H3,(H2,12,13,14)
InChIKeyXDOYXNLCDVYOGI-UHFFFAOYSA-N
XLogP0.23
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.23
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-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 110967286
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 62363760
1-(4-ethoxybutyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111946214
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111196653
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 111718809
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676
N-ethyl-N'-[3-[ethyl(methylsulfonyl)amino]propyl]pyrrolidine-1-carboximidamide
CID 110956756
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(2-methylpropyl)guanidine
CID 111180349
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192631
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905541
1-ethyl-2-(2-ethylbutyl)-3-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
CID 111891293

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The IUPAC name of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (CID 110917856) is 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.
What is the SMILES notation for 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The canonical SMILES for 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is CCNC(=NCCCN(CC)S(C)(=O)=O)NCC.
What is the InChIKey of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The InChIKey is XDOYXNLCDVYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N4O2S/c1-5-12-11(13-6-2)14-9-8-10-15(7-3)18(4,16)17/h5-10H2,1-4H3,(H2,12,13,14).
What are the key properties of 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine has a molecular weight of 278.42 g/mol, XLogP of 0.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is sourced from PubChem (CID 110917856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).