1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine

C19H38N4OS — CID 111966309

IUPAC1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC1(O)CCC1SCC
InChIInChI=1S/C19H38N4OS/c1-5-20-17(22-15-19(24)11-10-16(19)25-6-2)21-14-18(3,4)23-12-8-7-9-13-23/h16,24H,5-15H2,1-4H3,(H2,20,21,22)
InChIKeyUONWIAJXJVMRNB-UHFFFAOYSA-N
MW370.61 g/mol
LogP2.45
Rot. Bonds8

About 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine

1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine (PubChem CID 111966309) has the molecular formula C19H38N4OS and a molecular weight of 370.61 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
PubChem CID111966309
Molecular FormulaC19H38N4OS
Molecular Weight370.61 g/mol
Exact Mass370.28
IUPAC Name1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC1(O)CCC1SCC
InChIInChI=1S/C19H38N4OS/c1-5-20-17(22-15-19(24)11-10-16(19)25-6-2)21-14-18(3,4)23-12-8-7-9-13-23/h16,24H,5-15H2,1-4H3,(H2,20,21,22)
InChIKeyUONWIAJXJVMRNB-UHFFFAOYSA-N
XLogP2.45
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.61
LogP ≤ 52.45
H-Bond Donors ≤ 53
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-cyclopropyl-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 110988858
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111965992
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111497660
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-prop-2-ynylguanidine
CID 111321466
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111320950
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111179212
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111606095
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111125239
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320328
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392274
1-butan-2-yl-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 110945084
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320327

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine (CID 111966309) is 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCCCC1)NCC1(O)CCC1SCC.
What is the InChIKey of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
The InChIKey is UONWIAJXJVMRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4OS/c1-5-20-17(22-15-19(24)11-10-16(19)25-6-2)21-14-18(3,4)23-12-8-7-9-13-23/h16,24H,5-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine?
1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine has a molecular weight of 370.61 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111966309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).