1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine

C15H31N3O3S — CID 109476563

IUPAC1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCS(C)(=O)=O
InChIInChI=1S/C15H31N3O3S/c1-3-16-14(17-10-12-22(2,20)21)18-13-15(9-11-19)7-5-4-6-8-15/h19H,3-13H2,1-2H3,(H2,16,17,18)
InChIKeyBVKIAHHZCGNHSB-UHFFFAOYSA-N
MW333.50 g/mol
LogP0.92
Rot. Bonds8

About 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine (PubChem CID 109476563) has the molecular formula C15H31N3O3S and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
PubChem CID109476563
Molecular FormulaC15H31N3O3S
Molecular Weight333.50 g/mol
Exact Mass333.21
IUPAC Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCS(C)(=O)=O
InChIInChI=1S/C15H31N3O3S/c1-3-16-14(17-10-12-22(2,20)21)18-13-15(9-11-19)7-5-4-6-8-15/h19H,3-13H2,1-2H3,(H2,16,17,18)
InChIKeyBVKIAHHZCGNHSB-UHFFFAOYSA-N
XLogP0.92
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 50.92
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-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 109468630
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methoxyethyl)guanidine
CID 109477564
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477172
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477303
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476862
2-cyclopentyl-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 109476581
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476551
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine
CID 109478097
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine (CID 109476563) is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine is CCN/C(=N\CC1(CCO)CCCCC1)NCCS(C)(=O)=O.
What is the InChIKey of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine?
The InChIKey is BVKIAHHZCGNHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3S/c1-3-16-14(17-10-12-22(2,20)21)18-13-15(9-11-19)7-5-4-6-8-15/h19H,3-13H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine?
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine has a molecular weight of 333.50 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine is sourced from PubChem (CID 109476563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).