1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

C15H33IN4O3S — CID 111513673

IUPAC1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C15H32N4O3S.HI/c1-4-16-15(17-8-10-22-11-12-23(3,20)21)18-13-14-7-6-9-19(14)5-2;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyRKWAKCGRCGSFFG-UHFFFAOYSA-N
MW476.43 g/mol
LogP0.70
Rot. Bonds10

About 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (PubChem CID 111513673) has the molecular formula C15H33IN4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
PubChem CID111513673
Molecular FormulaC15H33IN4O3S
Molecular Weight476.43 g/mol
Exact Mass476.13
IUPAC Name1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1CCCN1CC)NCCOCCS(C)(=O)=O.I
InChIInChI=1S/C15H32N4O3S.HI/c1-4-16-15(17-8-10-22-11-12-23(3,20)21)18-13-14-7-6-9-19(14)5-2;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H
InChIKeyRKWAKCGRCGSFFG-UHFFFAOYSA-N
XLogP0.70
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111263070
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111262057
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111837271
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833371
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261564
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111519118
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111759112
3-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111262190
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111261264
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111260535

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide (CID 111513673) is 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCOCCS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
The InChIKey is RKWAKCGRCGSFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O3S.HI/c1-4-16-15(17-8-10-22-11-12-23(3,20)21)18-13-14-7-6-9-19(14)5-2;/h14H,4-13H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide has a molecular weight of 476.43 g/mol, XLogP of 0.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111513673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).