N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

C20H30FIN4O — CID 119148272

IUPACN'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCC1(C)C(/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C2CCCOC21.I
InChIInChI=1S/C20H29FN4O.HI/c1-20(2)17(16-4-3-13-26-18(16)20)23-19(22)25-11-9-24(10-12-25)15-7-5-14(21)6-8-15;/h5-8,16-18H,3-4,9-13H2,1-2H3,(H2,22,23);1H
InChIKeyZBFNQIVJKFYQTP-UHFFFAOYSA-N
MW488.39 g/mol
LogP3.08
Rot. Bonds2

About N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide

N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119148272) has the molecular formula C20H30FIN4O and a molecular weight of 488.39 g/mol. Its IUPAC name is N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119148272
Molecular FormulaC20H30FIN4O
Molecular Weight488.39 g/mol
Exact Mass488.14
IUPAC NameN'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
SMILESCC1(C)C(/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C2CCCOC21.I
InChIInChI=1S/C20H29FN4O.HI/c1-20(2)17(16-4-3-13-26-18(16)20)23-19(22)25-11-9-24(10-12-25)15-7-5-14(21)6-8-15;/h5-8,16-18H,3-4,9-13H2,1-2H3,(H2,22,23);1H
InChIKeyZBFNQIVJKFYQTP-UHFFFAOYSA-N
XLogP3.08
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)morpholine-4-carboximidamide;hydroiodide
CID 119148238
4-(4-fluorophenyl)-N'-(2-methylcyclobutyl)piperazine-1-carboximidamide;hydroiodide
CID 120973992
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
4-(4-fluorophenyl)-N'-[(4-hydroxyoxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111089788
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
4-(4-fluorophenyl)-N'-[(2-hydroxycyclopentyl)methyl]piperazine-1-carboximidamide
CID 111802822
N-[3-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 111083100
N'-(1,4-dioxan-2-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119119468
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111025570
N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165912

Frequently Asked Questions

What is the IUPAC name of N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide (CID 119148272) is N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is CC1(C)C(/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)C2CCCOC21.I.
What is the InChIKey of N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ZBFNQIVJKFYQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O.HI/c1-20(2)17(16-4-3-13-26-18(16)20)23-19(22)25-11-9-24(10-12-25)15-7-5-14(21)6-8-15;/h5-8,16-18H,3-4,9-13H2,1-2H3,(H2,22,23);1H.
What are the key properties of N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide?
N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 488.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119148272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).