1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

C22H39N5O2S — CID 111769051

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCS(=O)(=O)N(CC)CC
InChIInChI=1S/C22H39N5O2S/c1-4-23-22(24-14-17-30(28,29)27(5-2)6-3)25-18-20-10-12-21(13-11-20)19-26-15-8-7-9-16-26/h10-13H,4-9,14-19H2,1-3H3,(H2,23,24,25)
InChIKeyLLMSBWLAAUDLAZ-UHFFFAOYSA-N
MW437.65 g/mol
LogP2.40
Rot. Bonds11

About 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine

1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111769051) has the molecular formula C22H39N5O2S and a molecular weight of 437.65 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111769051
Molecular FormulaC22H39N5O2S
Molecular Weight437.65 g/mol
Exact Mass437.28
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCS(=O)(=O)N(CC)CC
InChIInChI=1S/C22H39N5O2S/c1-4-23-22(24-14-17-30(28,29)27(5-2)6-3)25-18-20-10-12-21(13-11-20)19-26-15-8-7-9-16-26/h10-13H,4-9,14-19H2,1-3H3,(H2,23,24,25)
InChIKeyLLMSBWLAAUDLAZ-UHFFFAOYSA-N
XLogP2.40
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 52.40
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'}

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Related Compounds

1-ethyl-3-(3-methylsulfonylpropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411073
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411091
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393836
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411036
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393456
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111501651
3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111411189
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111634961
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111769051) is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCS(=O)(=O)N(CC)CC.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LLMSBWLAAUDLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2S/c1-4-23-22(24-14-17-30(28,29)27(5-2)6-3)25-18-20-10-12-21(13-11-20)19-26-15-8-7-9-16-26/h10-13H,4-9,14-19H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 437.65 g/mol, XLogP of 2.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111769051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).