1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C22H36N4OS — CID 111530423

IUPAC1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NC1CCC(SC)C1
InChIInChI=1S/C22H36N4OS/c1-4-23-22(25-19-9-10-20(15-19)28-3)24-16-21(26-11-13-27-14-12-26)18-7-5-17(2)6-8-18/h5-8,19-21H,4,9-16H2,1-3H3,(H2,23,24,25)
InChIKeyITWLTIMVULMOTG-UHFFFAOYSA-N
MW404.62 g/mol
LogP3.21
Rot. Bonds7

About 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine

1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530423) has the molecular formula C22H36N4OS and a molecular weight of 404.62 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530423
Molecular FormulaC22H36N4OS
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC Name1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NC1CCC(SC)C1
InChIInChI=1S/C22H36N4OS/c1-4-23-22(25-19-9-10-20(15-19)28-3)24-16-21(26-11-13-27-14-12-26)18-7-5-17(2)6-8-18/h5-8,19-21H,4,9-16H2,1-3H3,(H2,23,24,25)
InChIKeyITWLTIMVULMOTG-UHFFFAOYSA-N
XLogP3.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.21
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-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110989433
1-cyclopropyl-3-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 110988168
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988225
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915717
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111867477
1-tert-butyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110967225
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473626
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
1-ethyl-2-(2-methylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529897
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111312586
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111312585
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111406530

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530423) is 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is ITWLTIMVULMOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4OS/c1-4-23-22(25-19-9-10-20(15-19)28-3)24-16-21(26-11-13-27-14-12-26)18-7-5-17(2)6-8-18/h5-8,19-21H,4,9-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 404.62 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).