N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C16H24FIN4O2 — CID 119119468

IUPACN'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1COCCO1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN4O2.HI/c17-13-1-3-14(4-2-13)20-5-7-21(8-6-20)16(18)19-11-15-12-22-9-10-23-15;/h1-4,15H,5-12H2,(H2,18,19);1H
InChIKeyGZIDMSIZRZPUCZ-UHFFFAOYSA-N
MW450.30 g/mol
LogP1.30
Rot. Bonds3

About N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119119468) has the molecular formula C16H24FIN4O2 and a molecular weight of 450.30 g/mol. Its IUPAC name is N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119119468
Molecular FormulaC16H24FIN4O2
Molecular Weight450.30 g/mol
Exact Mass450.09
IUPAC NameN'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CC1COCCO1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C16H23FN4O2.HI/c17-13-1-3-14(4-2-13)20-5-7-21(8-6-20)16(18)19-11-15-12-22-9-10-23-15;/h1-4,15H,5-12H2,(H2,18,19);1H
InChIKeyGZIDMSIZRZPUCZ-UHFFFAOYSA-N
XLogP1.30
TPSA63.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 51.30
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'-(oxan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 119120036
4-(4-fluorophenyl)-N'-(oxan-2-ylmethyl)piperazine-1-carboximidamide
CID 119120037
4-(4-fluorophenyl)-N'-(oxan-3-ylmethyl)piperazine-1-carboximidamide
CID 119119749
N'-[(1,1-dioxothiolan-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111045921
4-(4-fluorophenyl)-N'-[(2-hydroxycyclopentyl)methyl]piperazine-1-carboximidamide
CID 111802822
4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111089788
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
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
4-(4-fluorophenyl)-N'-[(1-propylpiperidin-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111077564
4-(4-fluorophenyl)-N'-[(4-methoxycyclohexyl)methyl]piperazine-1-carboximidamide
CID 119148519
N'-[(4-cyanocyclohexyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 120727905

Frequently Asked Questions

What is the IUPAC name of N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 119119468) is N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\CC1COCCO1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is GZIDMSIZRZPUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O2.HI/c17-13-1-3-14(4-2-13)20-5-7-21(8-6-20)16(18)19-11-15-12-22-9-10-23-15;/h1-4,15H,5-12H2,(H2,18,19);1H.
What are the key properties of N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 450.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119119468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).