2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

C23H27FN4O2 — CID 136510232

IUPAC2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C23H27FN4O2/c1-2-6-19-13-21(24)14-20(23(19)30)15-25-26-22(29)17-28-11-9-27(10-12-28)16-18-7-4-3-5-8-18/h2-5,7-8,13-15,30H,1,6,9-12,16-17H2,(H,26,29)/b25-15+
InChIKeyLCQLNTVJHYLHFL-MFKUBSTISA-N
MW410.49 g/mol
LogP2.53
Rot. Bonds8

About 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide

2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136510232) has the molecular formula C23H27FN4O2 and a molecular weight of 410.49 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID136510232
Molecular FormulaC23H27FN4O2
Molecular Weight410.49 g/mol
Exact Mass410.21
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O
InChIInChI=1S/C23H27FN4O2/c1-2-6-19-13-21(24)14-20(23(19)30)15-25-26-22(29)17-28-11-9-27(10-12-28)16-18-7-4-3-5-8-18/h2-5,7-8,13-15,30H,1,6,9-12,16-17H2,(H,26,29)/b25-15+
InChIKeyLCQLNTVJHYLHFL-MFKUBSTISA-N
XLogP2.53
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.53
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': 'isolated_alkene', '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-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136510232) is 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is LCQLNTVJHYLHFL-MFKUBSTISA-N. The full InChI is InChI=1S/C23H27FN4O2/c1-2-6-19-13-21(24)14-20(23(19)30)15-25-26-22(29)17-28-11-9-27(10-12-28)16-18-7-4-3-5-8-18/h2-5,7-8,13-15,30H,1,6,9-12,16-17H2,(H,26,29)/b25-15+.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 410.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136510232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).