1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

C20H33N5O2S — CID 111284517

IUPAC1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCC(=O)N1CCCC1
InChIInChI=1S/C20H33N5O2S/c1-2-21-20(22-8-7-19(26)25-9-3-4-10-25)23-16-17(18-6-5-15-28-18)24-11-13-27-14-12-24/h5-6,15,17H,2-4,7-14,16H2,1H3,(H2,21,22,23)
InChIKeyGNJKLZXYTUHLQY-UHFFFAOYSA-N
MW407.58 g/mol
LogP1.69
Rot. Bonds8

About 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine

1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111284517) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111284517
Molecular FormulaC20H33N5O2S
Molecular Weight407.58 g/mol
Exact Mass407.24
IUPAC Name1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCC(=O)N1CCCC1
InChIInChI=1S/C20H33N5O2S/c1-2-21-20(22-8-7-19(26)25-9-3-4-10-25)23-16-17(18-6-5-15-28-18)24-11-13-27-14-12-24/h5-6,15,17H,2-4,7-14,16H2,1H3,(H2,21,22,23)
InChIKeyGNJKLZXYTUHLQY-UHFFFAOYSA-N
XLogP1.69
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111284666
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111284392
3-[[N-ethyl-N'-(2-morpholin-4-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111284436
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012147
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283481
N,N-diethyl-3-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111011559
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111246993
1-ethyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284407
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284672
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283719

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111284517) is 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCOCC1)NCCC(=O)N1CCCC1.
What is the InChIKey of 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is GNJKLZXYTUHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-2-21-20(22-8-7-19(26)25-9-3-4-10-25)23-16-17(18-6-5-15-28-18)24-11-13-27-14-12-24/h5-6,15,17H,2-4,7-14,16H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 407.58 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111284517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).