1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

C20H35N5O3S — CID 111783999

IUPAC1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C20H35N5O3S/c1-21-20(22-10-14-29(26,27)24-15-17-7-5-8-17)23-16-18(19-9-6-13-28-19)25-11-3-2-4-12-25/h6,9,13,17-18,24H,2-5,7-8,10-12,14-16H2,1H3,(H2,21,22,23)
InChIKeyMKEYOEILSXDABE-UHFFFAOYSA-N
MW425.60 g/mol
LogP1.69
Rot. Bonds10

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (PubChem CID 111783999) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
PubChem CID111783999
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)NCC(c1ccco1)N1CCCCC1
InChIInChI=1S/C20H35N5O3S/c1-21-20(22-10-14-29(26,27)24-15-17-7-5-8-17)23-16-18(19-9-6-13-28-19)25-11-3-2-4-12-25/h6,9,13,17-18,24H,2-5,7-8,10-12,14-16H2,1H3,(H2,21,22,23)
InChIKeyMKEYOEILSXDABE-UHFFFAOYSA-N
XLogP1.69
TPSA98.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 51.69
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'}

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Related Compounds

1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304834
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785014
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007588
1-(2-ethylsulfonylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303767
1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111303715
1-[2-(benzenesulfonyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111008109
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833408
N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111008135
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941436
1-[2-(2-fluorophenyl)sulfonylethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111578317
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941476
tert-butyl N-[2-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111009068

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine (CID 111783999) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is C/N=C(\NCCS(=O)(=O)NCC1CCC1)NCC(c1ccco1)N1CCCCC1.
What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
The InChIKey is MKEYOEILSXDABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-21-20(22-10-14-29(26,27)24-15-17-7-5-8-17)23-16-18(19-9-6-13-28-19)25-11-3-2-4-12-25/h6,9,13,17-18,24H,2-5,7-8,10-12,14-16H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine?
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine has a molecular weight of 425.60 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111783999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).