1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

C20H32N4OS — CID 111146551

IUPAC1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCSCc1ccc(C)cc1
InChIInChI=1S/C20H32N4OS/c1-3-21-20(22-11-5-14-24-13-4-6-19(24)25)23-12-15-26-16-18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyWOOSCBBRWPOVID-UHFFFAOYSA-N
MW376.57 g/mol
LogP2.80
Rot. Bonds10

About 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine

1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111146551) has the molecular formula C20H32N4OS and a molecular weight of 376.57 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
PubChem CID111146551
Molecular FormulaC20H32N4OS
Molecular Weight376.57 g/mol
Exact Mass376.23
IUPAC Name1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CCCN1CCCC1=O)NCCSCc1ccc(C)cc1
InChIInChI=1S/C20H32N4OS/c1-3-21-20(22-11-5-14-24-13-4-6-19(24)25)23-12-15-26-16-18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3,(H2,21,22,23)
InChIKeyWOOSCBBRWPOVID-UHFFFAOYSA-N
XLogP2.80
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 52.80
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-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146652
1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111601749
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146996
1-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111146773
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929258
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905588
1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111968409
1-ethyl-3-[3-(4-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147483
1-ethyl-3-(3-methylbutyl)-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 110978181
1-[2-(3,5-dichlorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111148042
1-[2-(diethylamino)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147916
N-[2-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111146631

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111146551) is 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is CCN/C(=N\CCCN1CCCC1=O)NCCSCc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
The InChIKey is WOOSCBBRWPOVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS/c1-3-21-20(22-11-5-14-24-13-4-6-19(24)25)23-12-15-26-16-18-9-7-17(2)8-10-18/h7-10H,3-6,11-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine?
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 376.57 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111146551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).