4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide

C22H26FN5O2 — CID 111819046

IUPAC4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCCN1C(=O)COc2ccccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN5O2/c23-17-6-8-18(9-7-17)26-12-14-27(15-13-26)22(24)25-10-3-11-28-19-4-1-2-5-20(19)30-16-21(28)29/h1-2,4-9H,3,10-16H2,(H2,24,25)
InChIKeyYWHUEBDRWWNLTK-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.08
Rot. Bonds5

About 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide

4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide (PubChem CID 111819046) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide
PubChem CID111819046
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide
SMILESN/C(=N\CCCN1C(=O)COc2ccccc21)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FN5O2/c23-17-6-8-18(9-7-17)26-12-14-27(15-13-26)22(24)25-10-3-11-28-19-4-1-2-5-20(19)30-16-21(28)29/h1-2,4-9H,3,10-16H2,(H2,24,25)
InChIKeyYWHUEBDRWWNLTK-UHFFFAOYSA-N
XLogP2.08
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.08
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

N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]morpholine-4-carboximidamide
CID 111818998
2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]-1-phenylguanidine
CID 111465146
4-(4-fluorophenyl)-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 111059813
1-butan-2-yl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111465143
4-[3-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 35367982
4-(4-fluorophenyl)-N'-(6-methylsulfanylhexyl)piperazine-1-carboximidamide;hydroiodide
CID 110032064
4-(4-fluorophenyl)-N'-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidamide
CID 111025571
4-(4-fluorophenyl)-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111043439
3-[[amino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylpropanamide
CID 111068257
4-(4-fluorophenyl)-N'-(4-propan-2-yloxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 110029201
4-(4-fluorophenyl)-N'-[3-(3-methylpiperidin-1-yl)propyl]piperazine-1-carboximidamide
CID 111056970
4-(4-fluorophenyl)-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]piperazine-1-carboximidamide
CID 111042651

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide (CID 111819046) is 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide is N/C(=N\CCCN1C(=O)COc2ccccc21)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide?
The InChIKey is YWHUEBDRWWNLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-17-6-8-18(9-7-17)26-12-14-27(15-13-26)22(24)25-10-3-11-28-19-4-1-2-5-20(19)30-16-21(28)29/h1-2,4-9H,3,10-16H2,(H2,24,25).
What are the key properties of 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide?
4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide has a molecular weight of 411.48 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N'-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111819046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).