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

C24H26FN5O2 — CID 136934936

IUPAC2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H26FN5O2/c1-2-3-20-12-22(25)13-21(24(20)32)15-27-28-23(31)17-30-10-8-29(9-11-30)16-19-6-4-18(14-26)5-7-19/h2,4-7,12-13,15,32H,1,3,8-11,16-17H2,(H,28,31)/b27-15+
InChIKeyVQEPMFFWNIZQNI-JFLMPSFJSA-N
MW435.50 g/mol
LogP2.40
Rot. Bonds8

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

2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (PubChem CID 136934936) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
PubChem CID136934936
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC Name2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
SMILESC=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O
InChIInChI=1S/C24H26FN5O2/c1-2-3-20-12-22(25)13-21(24(20)32)15-27-28-23(31)17-30-10-8-29(9-11-30)16-19-6-4-18(14-26)5-7-19/h2,4-7,12-13,15,32H,1,3,8-11,16-17H2,(H,28,31)/b27-15+
InChIKeyVQEPMFFWNIZQNI-JFLMPSFJSA-N
XLogP2.40
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide (CID 136934936) is 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is C=CCc1cc(F)cc(/C=N/NC(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c1O.
What is the InChIKey of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
The InChIKey is VQEPMFFWNIZQNI-JFLMPSFJSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-2-3-20-12-22(25)13-21(24(20)32)15-27-28-23(31)17-30-10-8-29(9-11-30)16-19-6-4-18(14-26)5-7-19/h2,4-7,12-13,15,32H,1,3,8-11,16-17H2,(H,28,31)/b27-15+.
What are the key properties of 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide?
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide has a molecular weight of 435.50 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[(E)-(5-fluoro-2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136934936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).