4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

C23H30FIN6O — CID 111088954

IUPAC4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O.HI/c24-19-6-8-21(9-7-19)28-12-16-30(17-13-28)23(25)26-18-22(31)29-14-10-27(11-15-29)20-4-2-1-3-5-20;/h1-9H,10-18H2,(H2,25,26);1H
InChIKeyYGENEZWNTXNELU-UHFFFAOYSA-N
MW552.44 g/mol
LogP2.23
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111088954) has the molecular formula C23H30FIN6O and a molecular weight of 552.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111088954
Molecular FormulaC23H30FIN6O
Molecular Weight552.44 g/mol
Exact Mass552.15
IUPAC Name4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H29FN6O.HI/c24-19-6-8-21(9-7-19)28-12-16-30(17-13-28)23(25)26-18-22(31)29-14-10-27(11-15-29)20-4-2-1-3-5-20;/h1-9H,10-18H2,(H2,25,26);1H
InChIKeyYGENEZWNTXNELU-UHFFFAOYSA-N
XLogP2.23
TPSA68.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(4-fluorophenyl)-N'-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111040310
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
N'-(2-bromoprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120602
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1-propylguanidine;hydroiodide
CID 111088896
tert-butyl 2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]acetate;hydroiodide
CID 111801469
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111092157
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-(2,2-difluoroethyl)acetamide
CID 120663332
1-cyclopentyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 119120815
N'-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]thiomorpholine-4-carboximidamide
CID 111072399
4-(4-fluorophenyl)-N'-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111092220
N'-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111093183
2-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylacetamide
CID 119117612

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide (CID 111088954) is 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is YGENEZWNTXNELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O.HI/c24-19-6-8-21(9-7-19)28-12-16-30(17-13-28)23(25)26-18-22(31)29-14-10-27(11-15-29)20-4-2-1-3-5-20;/h1-9H,10-18H2,(H2,25,26);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 552.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111088954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).