4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide

C21H27F2N5O — CID 109451611

IUPAC4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1ccccc1=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H27F2N5O/c1-24-21(25-9-3-5-11-27-10-4-2-6-20(27)29)28-14-12-26(13-15-28)19-16-17(22)7-8-18(19)23/h2,4,6-8,10,16H,3,5,9,11-15H2,1H3,(H,24,25)
InChIKeyQAZVZCLGUWKJPT-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.30
Rot. Bonds6

About 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (PubChem CID 109451611) has the molecular formula C21H27F2N5O and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
PubChem CID109451611
Molecular FormulaC21H27F2N5O
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCCCCn1ccccc1=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C21H27F2N5O/c1-24-21(25-9-3-5-11-27-10-4-2-6-20(27)29)28-14-12-26(13-15-28)19-16-17(22)7-8-18(19)23/h2,4,6-8,10,16H,3,5,9,11-15H2,1H3,(H,24,25)
InChIKeyQAZVZCLGUWKJPT-UHFFFAOYSA-N
XLogP2.30
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109450555
N',4-dimethyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperidine-1-carboximidamide
CID 111210589
4-benzyl-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide;hydroiodide
CID 110959622
N-benzyl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450836
N-[3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109451318
4-(2,5-difluorophenyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450974
N-[2-(benzenesulfinyl)ethyl]-4-(2,5-difluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 109451285
4-(2,5-difluorophenyl)-N-[3-[ethylsulfonyl(methyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide
CID 109450827
N-butan-2-yl-3-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109450410
4-(2,5-difluorophenyl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 109450610
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111264309
3-[2-[[C-[4-(2,5-difluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109451109

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (CID 109451611) is 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is C/N=C(\NCCCCn1ccccc1=O)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The InChIKey is QAZVZCLGUWKJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O/c1-24-21(25-9-3-5-11-27-10-4-2-6-20(27)29)28-14-12-26(13-15-28)19-16-17(22)7-8-18(19)23/h2,4,6-8,10,16H,3,5,9,11-15H2,1H3,(H,24,25).
What are the key properties of 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide has a molecular weight of 403.48 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109451611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).