1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C23H33N5O2S — CID 111654442

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H33N5O2S/c1-3-24-22(26-18-23(2,30)19-10-16-31-17-19)25-11-9-21(29)28-14-12-27(13-15-28)20-7-5-4-6-8-20/h4-8,10,16-17,30H,3,9,11-15,18H2,1-2H3,(H2,24,25,26)
InChIKeyBETFBFJCYJZZHT-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.25
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111654442) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111654442
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H33N5O2S/c1-3-24-22(26-18-23(2,30)19-10-16-31-17-19)25-11-9-21(29)28-14-12-27(13-15-28)20-7-5-4-6-8-20/h4-8,10,16-17,30H,3,9,11-15,18H2,1-2H3,(H2,24,25,26)
InChIKeyBETFBFJCYJZZHT-UHFFFAOYSA-N
XLogP2.25
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.25
H-Bond Donors ≤ 53
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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109420195
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 109417508
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654991
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111654976
2-[[ethylamino-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]methylidene]amino]-N,N-dimethylacetamide
CID 111365357
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350551
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655284
methyl 5-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]pentanoate
CID 111655150
N-[2-[[N-ethyl-N'-(2-hydroxy-2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111654458
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111654200

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111654442) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is BETFBFJCYJZZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-3-24-22(26-18-23(2,30)19-10-16-31-17-19)25-11-9-21(29)28-14-12-27(13-15-28)20-7-5-4-6-8-20/h4-8,10,16-17,30H,3,9,11-15,18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 443.62 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111654442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).