1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C21H36FIN6O — CID 111188346

IUPAC1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(c2ccc(F)cc2)CC1)NCCN1CCOCC1.I
InChIInChI=1S/C21H35FN6O.HI/c1-2-23-21(25-8-10-27-15-17-29-18-16-27)24-7-9-26-11-13-28(14-12-26)20-5-3-19(22)4-6-20;/h3-6H,2,7-18H2,1H3,(H2,23,24,25);1H
InChIKeyZINHZNZOBBAFBC-UHFFFAOYSA-N
MW534.46 g/mol
LogP1.45
Rot. Bonds8

About 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111188346) has the molecular formula C21H36FIN6O and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111188346
Molecular FormulaC21H36FIN6O
Molecular Weight534.46 g/mol
Exact Mass534.20
IUPAC Name1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCN(c2ccc(F)cc2)CC1)NCCN1CCOCC1.I
InChIInChI=1S/C21H35FN6O.HI/c1-2-23-21(25-8-10-27-15-17-29-18-16-27)24-7-9-26-11-13-28(14-12-26)20-5-3-19(22)4-6-20;/h3-6H,2,7-18H2,1H3,(H2,23,24,25);1H
InChIKeyZINHZNZOBBAFBC-UHFFFAOYSA-N
XLogP1.45
TPSA55.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.46
LogP ≤ 51.45
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(3-ethoxypropyl)-1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]guanidine;hydroiodide
CID 111224214
1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906015
2-[[ethylamino-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365844
1-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187538
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409489
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654991
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188316
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187760
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707581
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111188346) is 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCN1CCN(c2ccc(F)cc2)CC1)NCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is ZINHZNZOBBAFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN6O.HI/c1-2-23-21(25-8-10-27-15-17-29-18-16-27)24-7-9-26-11-13-28(14-12-26)20-5-3-19(22)4-6-20;/h3-6H,2,7-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 534.46 g/mol, XLogP of 1.45, 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-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111188346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).