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

C18H38N4OS — CID 111831473

IUPAC1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCS(=O)C(C)(C)C
InChIInChI=1S/C18H38N4OS/c1-6-19-17(21-12-15-24(23)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)
InChIKeyZTTDRFUGBRTXND-UHFFFAOYSA-N
MW358.60 g/mol
LogP2.35
Rot. Bonds8

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

1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111831473) has the molecular formula C18H38N4OS and a molecular weight of 358.60 g/mol. Its IUPAC name is 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111831473
Molecular FormulaC18H38N4OS
Molecular Weight358.60 g/mol
Exact Mass358.28
IUPAC Name1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCCC1C)NCCS(=O)C(C)(C)C
InChIInChI=1S/C18H38N4OS/c1-6-19-17(21-12-15-24(23)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)
InChIKeyZTTDRFUGBRTXND-UHFFFAOYSA-N
XLogP2.35
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.60
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-tert-butylsulfonylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111573643
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744
1-ethyl-3-(2-methoxyethyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 110941905
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
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 110940002
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370345
1-[4-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111370318
1-ethyl-3-(2-methoxyethyl)-2-[4-(2-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 110940001
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
1-ethyl-3-[4-(2-methylpiperidin-1-yl)butyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111347645
1-ethyl-3-(5-methoxypentyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371594

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111831473) is 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCCC1C)NCCS(=O)C(C)(C)C.
What is the InChIKey of 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is ZTTDRFUGBRTXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4OS/c1-6-19-17(21-12-15-24(23)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-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 358.60 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfinylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111831473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).