1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

C15H28IN3O4S — CID 111664532

IUPAC1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C15H27N3O4S.HI/c1-5-16-14(17-9-10-23(20,21)6-2)18-11-15(4,19)13-8-7-12(3)22-13;/h7-8,19H,5-6,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBMCJDEKNJQASNB-UHFFFAOYSA-N
MW473.38 g/mol
LogP1.40
Rot. Bonds8

About 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111664532) has the molecular formula C15H28IN3O4S and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
PubChem CID111664532
Molecular FormulaC15H28IN3O4S
Molecular Weight473.38 g/mol
Exact Mass473.08
IUPAC Name1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCS(=O)(=O)CC.I
InChIInChI=1S/C15H27N3O4S.HI/c1-5-16-14(17-9-10-23(20,21)6-2)18-11-15(4,19)13-8-7-12(3)22-13;/h7-8,19H,5-6,9-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyBMCJDEKNJQASNB-UHFFFAOYSA-N
XLogP1.40
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-3-(2-ethylsulfonylethyl)-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111672753
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-(2-methoxyethyl)guanidine
CID 111663695
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111663419
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111664383
N-[4-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111663990
1-[4-(diethylamino)butyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664449
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-prop-2-enylguanidine
CID 111663179
N-[2-[[N-ethyl-N'-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111664236
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine
CID 111664473
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111664576
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
CID 111664508
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(2-nitroanilino)ethyl]guanidine;hydroiodide
CID 111663500

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111664532) is 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCCS(=O)(=O)CC.I.
What is the InChIKey of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is BMCJDEKNJQASNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S.HI/c1-5-16-14(17-9-10-23(20,21)6-2)18-11-15(4,19)13-8-7-12(3)22-13;/h7-8,19H,5-6,9-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-ethylsulfonylethyl)-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111664532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).