1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

C21H31IN4O3S — CID 111304294

IUPAC1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-22-21(23-15-17-8-10-18(11-9-17)29(2,26)27)24-16-19(20-7-6-14-28-20)25-12-4-3-5-13-25;/h6-11,14,19H,3-5,12-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyLRHZJJBUCHQMSO-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.19
Rot. Bonds7

About 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111304294) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111304294
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(c1ccco1)N1CCCCC1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-22-21(23-15-17-8-10-18(11-9-17)29(2,26)27)24-16-19(20-7-6-14-28-20)25-12-4-3-5-13-25;/h6-11,14,19H,3-5,12-13,15-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyLRHZJJBUCHQMSO-UHFFFAOYSA-N
XLogP3.19
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.19
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

methyl 4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162267
1-[(4-cyanophenyl)methyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111304639
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111008064
4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111006811
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111008756
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111304422
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111303852
N-butan-2-yl-4-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111007544
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304156
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111008660
N-[4-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111304681
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304834

Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111304294) is 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(c1ccco1)N1CCCCC1.I.
What is the InChIKey of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is LRHZJJBUCHQMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-22-21(23-15-17-8-10-18(11-9-17)29(2,26)27)24-16-19(20-7-6-14-28-20)25-12-4-3-5-13-25;/h6-11,14,19H,3-5,12-13,15-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.19, 7 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)-2-piperidin-1-ylethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111304294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).