4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H23FIN5 — CID 111802431

IUPAC4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCc1cccnc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H22FN5.HI/c1-14-3-2-8-21-17(14)13-22-18(20)24-11-9-23(10-12-24)16-6-4-15(19)5-7-16;/h2-8H,9-13H2,1H3,(H2,20,22);1H
InChIKeyOWQKEINHKMRSTC-UHFFFAOYSA-N
MW455.32 g/mol
LogP2.78
Rot. Bonds3

About 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide

4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111802431) has the molecular formula C18H23FIN5 and a molecular weight of 455.32 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111802431
Molecular FormulaC18H23FIN5
Molecular Weight455.32 g/mol
Exact Mass455.10
IUPAC Name4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCc1cccnc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C18H22FN5.HI/c1-14-3-2-8-21-17(14)13-22-18(20)24-11-9-23(10-12-24)16-6-4-15(19)5-7-16;/h2-8H,9-13H2,1H3,(H2,20,22);1H
InChIKeyOWQKEINHKMRSTC-UHFFFAOYSA-N
XLogP2.78
TPSA57.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.32
LogP ≤ 52.78
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'-[(3-methyl-2-pyridinyl)methyl]morpholine-4-carboximidamide
CID 111802374
4-(4-fluorophenyl)-N'-[(4-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide
CID 122096482
4-(4-fluorophenyl)-N'-[(2-methylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111064796
N'-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111065961
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119120524
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
4-(4-fluorophenyl)-N'-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111074504
4-(4-fluorophenyl)-N'-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111088954
4-(4-fluorophenyl)-N'-[(4-hydroxyphenyl)methyl]piperazine-1-carboximidamide
CID 111042071
N'-(2-chloroprop-2-enyl)-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 119147921
4-(4-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111026410

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111802431) is 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is Cc1cccnc1C/N=C(\N)N1CCN(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is OWQKEINHKMRSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5.HI/c1-14-3-2-8-21-17(14)13-22-18(20)24-11-9-23(10-12-24)16-6-4-15(19)5-7-16;/h2-8H,9-13H2,1H3,(H2,20,22);1H.
What are the key properties of 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide?
4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 455.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111802431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).