2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C15H31N3O3S — CID 109384867

IUPAC2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C15H31N3O3S/c1-6-16-14(18(5)11-13-7-9-21-12-13)17-8-10-22(19,20)15(2,3)4/h13H,6-12H2,1-5H3,(H,16,17)
InChIKeyFKEOLEDLOIGOOD-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.13
Rot. Bonds6

About 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109384867) has the molecular formula C15H31N3O3S and a molecular weight of 333.50 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109384867
Molecular FormulaC15H31N3O3S
Molecular Weight333.50 g/mol
Exact Mass333.21
IUPAC Name2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CCS(=O)(=O)C(C)(C)C)N(C)CC1CCOC1
InChIInChI=1S/C15H31N3O3S/c1-6-16-14(18(5)11-13-7-9-21-12-13)17-8-10-22(19,20)15(2,3)4/h13H,6-12H2,1-5H3,(H,16,17)
InChIKeyFKEOLEDLOIGOOD-UHFFFAOYSA-N
XLogP1.13
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382726
2-(2-cyclopropylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381799
2-(2-tert-butylsulfinylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386781
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
N-ethyl-3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 109385436
3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382682
3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]-N,2,2-trimethylpropanamide
CID 109385439
2-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384254
tert-butyl N-cyclopropyl-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]carbamate
CID 109383500
2-[7-(dimethylamino)heptyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385719
2-(3-ethoxypropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383707
3-ethyl-1-methyl-2-(2-methylpropyl)-1-(oxolan-3-ylmethyl)guanidine
CID 109382150

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109384867) is 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CCS(=O)(=O)C(C)(C)C)N(C)CC1CCOC1.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is FKEOLEDLOIGOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3S/c1-6-16-14(18(5)11-13-7-9-21-12-13)17-8-10-22(19,20)15(2,3)4/h13H,6-12H2,1-5H3,(H,16,17).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 333.50 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109384867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).