2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C20H23FN4O3 — CID 135688666

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CCN(c3ccc(F)cc3)CC2)ccc1O
InChIInChI=1S/C20H23FN4O3/c1-28-19-12-15(2-7-18(19)26)13-22-23-20(27)14-24-8-10-25(11-9-24)17-5-3-16(21)4-6-17/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/b22-13+
InChIKeyLWKFROGLOGOBFK-LPYMAVHISA-N
MW386.43 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135688666) has the molecular formula C20H23FN4O3 and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135688666
Molecular FormulaC20H23FN4O3
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)CN2CCN(c3ccc(F)cc3)CC2)ccc1O
InChIInChI=1S/C20H23FN4O3/c1-28-19-12-15(2-7-18(19)26)13-22-23-20(27)14-24-8-10-25(11-9-24)17-5-3-16(21)4-6-17/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/b22-13+
InChIKeyLWKFROGLOGOBFK-LPYMAVHISA-N
XLogP1.81
TPSA77.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135688666) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)CN2CCN(c3ccc(F)cc3)CC2)ccc1O.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is LWKFROGLOGOBFK-LPYMAVHISA-N. The full InChI is InChI=1S/C20H23FN4O3/c1-28-19-12-15(2-7-18(19)26)13-22-23-20(27)14-24-8-10-25(11-9-24)17-5-3-16(21)4-6-17/h2-7,12-13,26H,8-11,14H2,1H3,(H,23,27)/b22-13+.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 386.43 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135688666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).