1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H30IN3O4S — CID 110059989

IUPAC1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCC(CCS(C)(=O)=O)N/C(=N/CC1CCOC1)NCCc1ccco1.I
InChIInChI=1S/C17H29N3O4S.HI/c1-14(7-11-25(2,21)22)20-17(19-12-15-6-10-23-13-15)18-8-5-16-4-3-9-24-16;/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyYOMBVUYGMVTKSA-UHFFFAOYSA-N
MW499.42 g/mol
LogP1.84
Rot. Bonds9

About 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 110059989) has the molecular formula C17H30IN3O4S and a molecular weight of 499.42 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID110059989
Molecular FormulaC17H30IN3O4S
Molecular Weight499.42 g/mol
Exact Mass499.10
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCC(CCS(C)(=O)=O)N/C(=N/CC1CCOC1)NCCc1ccco1.I
InChIInChI=1S/C17H29N3O4S.HI/c1-14(7-11-25(2,21)22)20-17(19-12-15-6-10-23-13-15)18-8-5-16-4-3-9-24-16;/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyYOMBVUYGMVTKSA-UHFFFAOYSA-N
XLogP1.84
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 51.84
H-Bond Donors ≤ 52
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-(5,5-dimethylhexan-2-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110057738
1-[2-(furan-2-yl)ethyl]-2-(2-methylsulfanylethyl)-3-(4-methylsulfonylbutan-2-yl)guanidine;hydroiodide
CID 110059991
1-butan-2-yl-2-(cyclopropylmethyl)-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111842137
1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110059523
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 110056085
1-[2-(furan-2-yl)ethyl]-3-(oxolan-2-ylmethyl)-2-(oxolan-3-ylmethyl)guanidine
CID 111651732
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-(2-pentan-3-yloxan-4-yl)guanidine;hydroiodide
CID 110061429
2-(cyclopropylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111753913
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110058216
2-(cyclohexylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111860996
1-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 110056032
1-[1-(4-chlorophenyl)pyrrolidin-3-yl]-3-[2-(furan-2-yl)ethyl]-2-(oxolan-3-ylmethyl)guanidine
CID 110061358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 110059989) is 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide is CC(CCS(C)(=O)=O)N/C(=N/CC1CCOC1)NCCc1ccco1.I.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YOMBVUYGMVTKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4S.HI/c1-14(7-11-25(2,21)22)20-17(19-12-15-6-10-23-13-15)18-8-5-16-4-3-9-24-16;/h3-4,9,14-15H,5-8,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 499.42 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-(4-methylsulfonylbutan-2-yl)-2-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110059989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).