2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide

C23H27FN4O3 — CID 137013193

IUPAC2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cc(F)cc(C=NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1O
InChIInChI=1S/C23H27FN4O3/c1-2-6-18-13-20(24)14-19(22(18)30)15-25-26-21(29)16-27-9-11-28(12-10-27)23(31)17-7-4-3-5-8-17/h3-5,7-8,13-15,30H,2,6,9-12,16H2,1H3,(H,26,29)
InChIKeyPJYMLQGGSYBZLO-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.39
Rot. Bonds7

About 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide

2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide (PubChem CID 137013193) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
PubChem CID137013193
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cc(F)cc(C=NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1O
InChIInChI=1S/C23H27FN4O3/c1-2-6-18-13-20(24)14-19(22(18)30)15-25-26-21(29)16-27-9-11-28(12-10-27)23(31)17-7-4-3-5-8-17/h3-5,7-8,13-15,30H,2,6,9-12,16H2,1H3,(H,26,29)
InChIKeyPJYMLQGGSYBZLO-UHFFFAOYSA-N
XLogP2.39
TPSA85.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013171
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 136952974
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 136510235
N-[(E)-(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[(4-isocyanophenyl)methyl]piperazin-1-yl]acetamide
CID 140681376
2-(4-benzoylpiperazin-1-yl)-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 137013176
2-(4-benzylpiperazin-1-yl)-N-[(Z)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 137013199
2-(4-benzoylpiperazin-1-yl)-N-pentylacetamide
CID 8597427
N-(benzylideneamino)-2-(4-ethylpiperazin-1-yl)acetamide
CID 791586
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135487283
2-(4-benzylpiperidin-1-yl)-N-[(E)-(3-ethyl-2-hydroxyphenyl)methylideneamino]acetamide
CID 137379899
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-propylacetamide
CID 34815059
2-(4-benzoylpiperazin-1-yl)-N-pentan-3-ylacetamide
CID 18082973

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide (CID 137013193) is 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide is CCCc1cc(F)cc(C=NNC(=O)CN2CCN(C(=O)c3ccccc3)CC2)c1O.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The InChIKey is PJYMLQGGSYBZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-2-6-18-13-20(24)14-19(22(18)30)15-25-26-21(29)16-27-9-11-28(12-10-27)23(31)17-7-4-3-5-8-17/h3-5,7-8,13-15,30H,2,6,9-12,16H2,1H3,(H,26,29).
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide has a molecular weight of 426.49 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-N-[(5-fluoro-2-hydroxy-3-propylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 137013193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).