4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C17H26FIN4O2 — CID 111089788

IUPAC4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(O)CCOCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN4O2.HI/c18-14-1-3-15(4-2-14)21-7-9-22(10-8-21)16(19)20-13-17(23)5-11-24-12-6-17;/h1-4,23H,5-13H2,(H2,19,20);1H
InChIKeyXMZBEPDZHRUJJI-UHFFFAOYSA-N
MW464.32 g/mol
LogP1.42
Rot. Bonds3

About 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111089788) has the molecular formula C17H26FIN4O2 and a molecular weight of 464.32 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111089788
Molecular FormulaC17H26FIN4O2
Molecular Weight464.32 g/mol
Exact Mass464.11
IUPAC Name4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1(O)CCOCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN4O2.HI/c18-14-1-3-15(4-2-14)21-7-9-22(10-8-21)16(19)20-13-17(23)5-11-24-12-6-17;/h1-4,23H,5-13H2,(H2,19,20);1H
InChIKeyXMZBEPDZHRUJJI-UHFFFAOYSA-N
XLogP1.42
TPSA74.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
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'-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine-1-carboximidamide
CID 120973301
N'-[(4-hydroxyoxan-4-yl)methyl]morpholine-4-carboximidamide
CID 119120839
4-(4-fluorophenyl)-N'-[(1-methylsulfinylcyclobutyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 120672092
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119119468
4-(4-fluorophenyl)-N'-[[1-(methoxymethyl)cyclobutyl]methyl]piperazine-1-carboximidamide
CID 120762513
N'-(2-bromoprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120602
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119117915
N'-[2-(diethylamino)propyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111055396
4-[[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]methyl]oxane-4-carboxamide
CID 111069176
4-(4-fluorophenyl)-N'-(oxan-3-ylmethyl)piperazine-1-carboximidamide
CID 119119749

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111089788) is 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1(O)CCOCC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XMZBEPDZHRUJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4O2.HI/c18-14-1-3-15(4-2-14)21-7-9-22(10-8-21)16(19)20-13-17(23)5-11-24-12-6-17;/h1-4,23H,5-13H2,(H2,19,20);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 464.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111089788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).