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

C22H29F2N5O — CID 109450555

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H29F2N5O/c1-2-25-22(26-10-4-6-12-28-11-5-3-7-21(28)30)29-15-13-27(14-16-29)20-17-18(23)8-9-19(20)24/h3,5,7-9,11,17H,2,4,6,10,12-16H2,1H3,(H,25,26)
InChIKeyGIEHTBRSURGSPQ-UHFFFAOYSA-N
MW417.50 g/mol
LogP2.69
Rot. Bonds7

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

4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (PubChem CID 109450555) has the molecular formula C22H29F2N5O and a molecular weight of 417.50 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
PubChem CID109450555
Molecular FormulaC22H29F2N5O
Molecular Weight417.50 g/mol
Exact Mass417.23
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C22H29F2N5O/c1-2-25-22(26-10-4-6-12-28-11-5-3-7-21(28)30)29-15-13-27(14-16-29)20-17-18(23)8-9-19(20)24/h3,5,7-9,11,17H,2,4,6,10,12-16H2,1H3,(H,25,26)
InChIKeyGIEHTBRSURGSPQ-UHFFFAOYSA-N
XLogP2.69
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 52.69
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'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 109451611
4-(5-chloro-2-methylphenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111264309
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
4-acetyl-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 110962613
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110960898
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955415
ethyl 4-[N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164792
N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234138
4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
N-ethyl-4-(furan-2-carbonyl)-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111168957
N-ethyl-4-(2-fluorophenyl)-N'-[4-(4-methylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 111148962
N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109451216

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide (CID 109450555) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is CCN/C(=N\CCCCn1ccccc1=O)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
The InChIKey is GIEHTBRSURGSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O/c1-2-25-22(26-10-4-6-12-28-11-5-3-7-21(28)30)29-15-13-27(14-16-29)20-17-18(23)8-9-19(20)24/h3,5,7-9,11,17H,2,4,6,10,12-16H2,1H3,(H,25,26).
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide has a molecular weight of 417.50 g/mol, XLogP of 2.69, 7 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-ethyl-N'-[4-(2-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109450555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).