2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C13H23IN4O3S — CID 75419046

IUPAC2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCS(=O)(=O)N1CCC(CN/C(N)=N/Cc2ccco2)CC1.I
InChIInChI=1S/C13H22N4O3S.HI/c1-21(18,19)17-6-4-11(5-7-17)9-15-13(14)16-10-12-3-2-8-20-12;/h2-3,8,11H,4-7,9-10H2,1H3,(H3,14,15,16);1H
InChIKeyRGJBKBYJKFTEAU-UHFFFAOYSA-N
MW442.32 g/mol
LogP0.97
Rot. Bonds5

About 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 75419046) has the molecular formula C13H23IN4O3S and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID75419046
Molecular FormulaC13H23IN4O3S
Molecular Weight442.32 g/mol
Exact Mass442.05
IUPAC Name2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESCS(=O)(=O)N1CCC(CN/C(N)=N/Cc2ccco2)CC1.I
InChIInChI=1S/C13H22N4O3S.HI/c1-21(18,19)17-6-4-11(5-7-17)9-15-13(14)16-10-12-3-2-8-20-12;/h2-3,8,11H,4-7,9-10H2,1H3,(H3,14,15,16);1H
InChIKeyRGJBKBYJKFTEAU-UHFFFAOYSA-N
XLogP0.97
TPSA100.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(cyclobutylmethyl)-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110918899
2-[(2-methoxyphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119120999
2-(cyclobutylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111090199
4-(furan-2-ylmethylsulfanylmethyl)-1-methylsulfonylpiperidine
CID 71801136
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111007726
1-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(furan-2-ylmethyl)guanidine
CID 95278707
2-(furan-2-ylmethyl)-1-propylguanidine
CID 62362161
N-(furan-2-ylmethyl)-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
CID 91906272
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111091360
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938355
1-ethyl-2-(furan-2-ylmethyl)-3-[(4-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 110937349
N-(furan-2-ylmethyl)-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604623

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 75419046) is 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is CS(=O)(=O)N1CCC(CN/C(N)=N/Cc2ccco2)CC1.I.
What is the InChIKey of 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is RGJBKBYJKFTEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S.HI/c1-21(18,19)17-6-4-11(5-7-17)9-15-13(14)16-10-12-3-2-8-20-12;/h2-3,8,11H,4-7,9-10H2,1H3,(H3,14,15,16);1H.
What are the key properties of 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 442.32 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethyl)-1-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 75419046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).