1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

C13H30N4O3S — CID 111401731

IUPAC1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCS(=O)(=O)NCCN/C(=N/C)NCCCOCC(C)C
InChIInChI=1S/C13H30N4O3S/c1-5-21(18,19)17-9-8-16-13(14-4)15-7-6-10-20-11-12(2)3/h12,17H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyXJAQIKNXVMIFTC-UHFFFAOYSA-N
MW322.48 g/mol
LogP0.15
Rot. Bonds11

About 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine

1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (PubChem CID 111401731) has the molecular formula C13H30N4O3S and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
PubChem CID111401731
Molecular FormulaC13H30N4O3S
Molecular Weight322.48 g/mol
Exact Mass322.20
IUPAC Name1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
SMILESCCS(=O)(=O)NCCN/C(=N/C)NCCCOCC(C)C
InChIInChI=1S/C13H30N4O3S/c1-5-21(18,19)17-9-8-16-13(14-4)15-7-6-10-20-11-12(2)3/h12,17H,5-11H2,1-4H3,(H2,14,15,16)
InChIKeyXJAQIKNXVMIFTC-UHFFFAOYSA-N
XLogP0.15
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 50.15
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-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400940
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402015
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine
CID 111519175
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400454
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
1-[3-(cyclopropylmethoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine
CID 111392351
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-(2-ethoxyethyl)-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111895092

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The IUPAC name of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine (CID 111401731) is 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is CCS(=O)(=O)NCCN/C(=N/C)NCCCOCC(C)C.
What is the InChIKey of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
The InChIKey is XJAQIKNXVMIFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4O3S/c1-5-21(18,19)17-9-8-16-13(14-4)15-7-6-10-20-11-12(2)3/h12,17H,5-11H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine?
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine has a molecular weight of 322.48 g/mol, XLogP of 0.15, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine is sourced from PubChem (CID 111401731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).