4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H28FIN6O — CID 119117915

IUPAC4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(N2CCOCC2)nc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN6O.HI/c22-18-2-4-19(5-3-18)26-7-9-28(10-8-26)21(23)25-16-17-1-6-20(24-15-17)27-11-13-29-14-12-27;/h1-6,15H,7-14,16H2,(H2,23,25);1H
InChIKeyXKEDBPDKTJFPRA-UHFFFAOYSA-N
MW526.40 g/mol
LogP2.31
Rot. Bonds4

About 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119117915) has the molecular formula C21H28FIN6O and a molecular weight of 526.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119117915
Molecular FormulaC21H28FIN6O
Molecular Weight526.40 g/mol
Exact Mass526.14
IUPAC Name4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(N2CCOCC2)nc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H27FN6O.HI/c22-18-2-4-19(5-3-18)26-7-9-28(10-8-26)21(23)25-16-17-1-6-20(24-15-17)27-11-13-29-14-12-27;/h1-6,15H,7-14,16H2,(H2,23,25);1H
InChIKeyXKEDBPDKTJFPRA-UHFFFAOYSA-N
XLogP2.31
TPSA70.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.40
LogP ≤ 52.31
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'}

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Related Compounds

4-(4-chlorophenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111048884
4-(4-fluorophenyl)-N'-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111038776
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
4-[[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111030255
N'-[(5-chloro-6-methoxy-3-pyridinyl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 122097417
4-(4-fluorophenyl)-N'-[[4-(methylsulfinylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 120974042
N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111061860
4-(4-chlorophenyl)-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111068344
N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111063137
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111086665

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119117915) is 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is I.N/C(=N\Cc1ccc(N2CCOCC2)nc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is XKEDBPDKTJFPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O.HI/c22-18-2-4-19(5-3-18)26-7-9-28(10-8-26)21(23)25-16-17-1-6-20(24-15-17)27-11-13-29-14-12-27;/h1-6,15H,7-14,16H2,(H2,23,25);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 526.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(6-morpholin-4-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119117915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).