1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C22H33FIN5OS — CID 111654991

IUPAC1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCN1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H32FN5OS.HI/c1-3-24-21(26-17-22(2,29)18-8-15-30-16-18)25-9-10-27-11-13-28(14-12-27)20-6-4-19(23)5-7-20;/h4-8,15-16,29H,3,9-14,17H2,1-2H3,(H2,24,25,26);1H
InChIKeyZEJZJZSMSCBBSS-UHFFFAOYSA-N
MW561.51 g/mol
LogP3.09
Rot. Bonds8

About 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111654991) has the molecular formula C22H33FIN5OS and a molecular weight of 561.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111654991
Molecular FormulaC22H33FIN5OS
Molecular Weight561.51 g/mol
Exact Mass561.14
IUPAC Name1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCCN1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C22H32FN5OS.HI/c1-3-24-21(26-17-22(2,29)18-8-15-30-16-18)25-9-10-27-11-13-28(14-12-27)20-6-4-19(23)5-7-20;/h4-8,15-16,29H,3,9-14,17H2,1-2H3,(H2,24,25,26);1H
InChIKeyZEJZJZSMSCBBSS-UHFFFAOYSA-N
XLogP3.09
TPSA63.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 53.09
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655284
1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188346
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655357
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655085
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655140
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111654442
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187538
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
2-[[ethylamino-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365844
2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide
CID 111224214
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654635

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111654991) is 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCCN1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZEJZJZSMSCBBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5OS.HI/c1-3-24-21(26-17-22(2,29)18-8-15-30-16-18)25-9-10-27-11-13-28(14-12-27)20-6-4-19(23)5-7-20;/h4-8,15-16,29H,3,9-14,17H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 561.51 g/mol, XLogP of 3.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111654991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).