1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C21H28N4OS — CID 111412922

IUPAC1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(CC)s1
InChIInChI=1S/C21H28N4OS/c1-3-18-11-12-19(27-18)15-24-21(22-4-2)23-14-16-7-9-17(10-8-16)25-13-5-6-20(25)26/h7-12H,3-6,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyZPJHNSRPFOCXEC-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.69
Rot. Bonds7

About 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111412922) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111412922
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC Name1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(CC)s1
InChIInChI=1S/C21H28N4OS/c1-3-18-11-12-19(27-18)15-24-21(22-4-2)23-14-16-7-9-17(10-8-16)25-13-5-6-20(25)26/h7-12H,3-6,13-15H2,1-2H3,(H2,22,23,24)
InChIKeyZPJHNSRPFOCXEC-UHFFFAOYSA-N
XLogP3.69
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412648
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412647
1-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257463
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111243538
1-ethyl-3-(furan-2-ylmethyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110938384
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111776874
1-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111151756
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413505
1-tert-butyl-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 110966358
1-ethyl-3-(2-methylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111180542
1-(2-tert-butylsulfonylethyl)-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111573451
methyl 4-[[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162475

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111412922) is 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccc(CC)s1.
What is the InChIKey of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is ZPJHNSRPFOCXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-3-18-11-12-19(27-18)15-24-21(22-4-2)23-14-16-7-9-17(10-8-16)25-13-5-6-20(25)26/h7-12H,3-6,13-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 384.55 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111412922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).