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

C13H30N4O2S — CID 110967286

IUPAC1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC(C)(C)C
InChIInChI=1S/C13H30N4O2S/c1-7-14-12(16-13(3,4)5)15-10-9-11-17(8-2)20(6,18)19/h7-11H2,1-6H3,(H2,14,15,16)
InChIKeyGYGOTZUKYDZCFW-UHFFFAOYSA-N
MW306.48 g/mol
LogP1.01
Rot. Bonds7

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

1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (PubChem CID 110967286) has the molecular formula C13H30N4O2S and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
PubChem CID110967286
Molecular FormulaC13H30N4O2S
Molecular Weight306.48 g/mol
Exact Mass306.21
IUPAC Name1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(CC)S(C)(=O)=O)NC(C)(C)C
InChIInChI=1S/C13H30N4O2S/c1-7-14-12(16-13(3,4)5)15-10-9-11-17(8-2)20(6,18)19/h7-11H2,1-6H3,(H2,14,15,16)
InChIKeyGYGOTZUKYDZCFW-UHFFFAOYSA-N
XLogP1.01
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 51.01
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
CID 110917856
1,3-diethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine;hydroiodide
CID 110917855
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-tert-butyl-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine
CID 110967190
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
1-tert-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 110965066
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-tert-butyl-3-ethyl-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 110967375

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine (CID 110967286) is 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is CCN/C(=N\CCCN(CC)S(C)(=O)=O)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
The InChIKey is GYGOTZUKYDZCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O2S/c1-7-14-12(16-13(3,4)5)15-10-9-11-17(8-2)20(6,18)19/h7-11H2,1-6H3,(H2,14,15,16).
What are the key properties of 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine?
1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine has a molecular weight of 306.48 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]guanidine is sourced from PubChem (CID 110967286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).