4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C19H23FIN5O3 — CID 119120062

IUPAC4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-].I
InChIInChI=1S/C19H22FN5O3.HI/c1-28-18-7-2-14(12-17(18)25(26)27)13-22-19(21)24-10-8-23(9-11-24)16-5-3-15(20)4-6-16;/h2-7,12H,8-11,13H2,1H3,(H2,21,22);1H
InChIKeyARSGWIXDKWCGHN-UHFFFAOYSA-N
MW515.33 g/mol
LogP3.00
Rot. Bonds5

About 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119120062) has the molecular formula C19H23FIN5O3 and a molecular weight of 515.33 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119120062
Molecular FormulaC19H23FIN5O3
Molecular Weight515.33 g/mol
Exact Mass515.08
IUPAC Name4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCOc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-].I
InChIInChI=1S/C19H22FN5O3.HI/c1-28-18-7-2-14(12-17(18)25(26)27)13-22-19(21)24-10-8-23(9-11-24)16-5-3-15(20)4-6-16;/h2-7,12H,8-11,13H2,1H3,(H2,21,22);1H
InChIKeyARSGWIXDKWCGHN-UHFFFAOYSA-N
XLogP3.00
TPSA97.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N'-[(3-hydroxy-4-methoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111052092
N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119120064
N'-[(4-methoxy-3-nitrophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 119120065
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111049618
4-(4-fluorophenyl)-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111096763
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 120974042
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
4-(4-fluorophenyl)-N'-[[4-(2-methoxyethoxy)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111061352
4-(4-chlorophenyl)-N'-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111064965

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119120062) is 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is COc1ccc(C/N=C(\N)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-].I.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is ARSGWIXDKWCGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3.HI/c1-28-18-7-2-14(12-17(18)25(26)27)13-22-19(21)24-10-8-23(9-11-24)16-5-3-15(20)4-6-16;/h2-7,12H,8-11,13H2,1H3,(H2,21,22);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 515.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(4-methoxy-3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119120062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).