1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C18H38N4O2S — CID 111573643

IUPAC1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H38N4O2S/c1-6-19-17(21-12-15-25(23,24)18(3,4)5)20-11-9-14-22-13-8-7-10-16(22)2/h16H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyMDIPQDQLQYVDLM-UHFFFAOYSA-N
MW374.60 g/mol
LogP2.02
Rot. Bonds8

About 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111573643) has the molecular formula C18H38N4O2S and a molecular weight of 374.60 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111573643
Molecular FormulaC18H38N4O2S
Molecular Weight374.60 g/mol
Exact Mass374.27
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C18H38N4O2S/c1-6-19-17(21-12-15-25(23,24)18(3,4)5)20-11-9-14-22-13-8-7-10-16(22)2/h16H,6-15H2,1-5H3,(H2,19,20,21)
InChIKeyMDIPQDQLQYVDLM-UHFFFAOYSA-N
XLogP2.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.60
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833531
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111573778
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111831473
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111573737
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147729
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111831480
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111786203
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111573643) is 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCC1C)NCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is MDIPQDQLQYVDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2S/c1-6-19-17(21-12-15-25(23,24)18(3,4)5)20-11-9-14-22-13-8-7-10-16(22)2/h16H,6-15H2,1-5H3,(H2,19,20,21).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 374.60 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111573643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).