3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

C18H20FN3O — CID 952383

IUPAC3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H20FN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeySIMJARLFJUOEHC-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.83
Rot. Bonds3

About 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 952383) has the molecular formula C18H20FN3O and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID952383
Molecular FormulaC18H20FN3O
Molecular Weight313.38 g/mol
Exact Mass313.16
IUPAC Name3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C18H20FN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeySIMJARLFJUOEHC-UHFFFAOYSA-N
XLogP2.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzamide
CID 6957194
3-fluoro-N-[4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 112984547
3-fluoro-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]benzamide
CID 167766156
3-fluoro-N-[4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112984624
3-(2,2-dimethylpropanoylamino)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 35371656
3-ethoxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 834145
3,4-dihydroxy-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 113199321
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 649966
3-fluoro-N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]benzamide
CID 1057923
3-(3,6-dioxo-1H-pyridazin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 86873608
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
N-[4-(2,3-dihydroindol-1-yl)phenyl]-3-fluorobenzamide
CID 112986182

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 952383) is 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CN1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2)CC1.
What is the InChIKey of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is SIMJARLFJUOEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O/c1-21-9-11-22(12-10-21)17-7-5-16(6-8-17)20-18(23)14-3-2-4-15(19)13-14/h2-8,13H,9-12H2,1H3,(H,20,23).
What are the key properties of 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 313.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 952383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).