1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine

C13H28N4O3S — CID 111780806

IUPAC1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCC1CCCO1
InChIInChI=1S/C13H28N4O3S/c1-5-14-12(15-9-11-7-6-8-20-11)16-10-13(2,3)17-21(4,18)19/h11,17H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyOMEZZUWIOAZAAN-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.05
Rot. Bonds7

About 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine

1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111780806) has the molecular formula C13H28N4O3S and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111780806
Molecular FormulaC13H28N4O3S
Molecular Weight320.46 g/mol
Exact Mass320.19
IUPAC Name1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCC1CCCO1
InChIInChI=1S/C13H28N4O3S/c1-5-14-12(15-9-11-7-6-8-20-11)16-10-13(2,3)17-21(4,18)19/h11,17H,5-10H2,1-4H3,(H2,14,15,16)
InChIKeyOMEZZUWIOAZAAN-UHFFFAOYSA-N
XLogP0.05
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.05
H-Bond Donors ≤ 53
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-2-(2-methoxy-2-methylpropyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111606489
3-[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]-2,2-dimethylpropanamide;hydroiodide
CID 111136768
2-(cyclopropylmethyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111137493
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111978899
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139868
tert-butyl N-[3-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111772206
2-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111138986
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138783
2-(2-bromoprop-2-enyl)-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 119130003
1-ethyl-2-(2-hydroxy-2,3-diphenylpropyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111510673
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111786203

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine (CID 111780806) is 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCC1CCCO1.
What is the InChIKey of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is OMEZZUWIOAZAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O3S/c1-5-14-12(15-9-11-7-6-8-20-11)16-10-13(2,3)17-21(4,18)19/h11,17H,5-10H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine?
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 320.46 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111780806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).