1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C15H30N4O3S — CID 111573459

IUPAC1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H30N4O3S/c1-5-16-14(17-8-11-23(21,22)15(2,3)4)18-12-13(20)19-9-6-7-10-19/h5-12H2,1-4H3,(H2,16,17,18)
InChIKeyBIGKBFRCRYEUSB-UHFFFAOYSA-N
MW346.50 g/mol
LogP0.38
Rot. Bonds6

About 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111573459) has the molecular formula C15H30N4O3S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111573459
Molecular FormulaC15H30N4O3S
Molecular Weight346.50 g/mol
Exact Mass346.20
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(=O)N1CCCC1)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C15H30N4O3S/c1-5-16-14(17-8-11-23(21,22)15(2,3)4)18-12-13(20)19-9-6-7-10-19/h5-12H2,1-4H3,(H2,16,17,18)
InChIKeyBIGKBFRCRYEUSB-UHFFFAOYSA-N
XLogP0.38
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-methylsulfonylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929069
tert-butyl N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]carbamate
CID 111884531
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111325404
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-pentylguanidine;hydroiodide
CID 111128816
1-ethyl-3-(2-methylsulfanylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111343577
1-(2-cyclohexylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929629
1-(2-ethoxyethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111895625
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111929473
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929111
1-ethyl-3-(3-methylbutyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110977508
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192
1-(4-cyclopentylbutyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111608690

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111573459) is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(=O)N1CCCC1)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is BIGKBFRCRYEUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3S/c1-5-16-14(17-8-11-23(21,22)15(2,3)4)18-12-13(20)19-9-6-7-10-19/h5-12H2,1-4H3,(H2,16,17,18).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 346.50 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111573459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).