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

C23H29FN4O2 — CID 136934930

IUPAC2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C23H29FN4O2/c1-2-4-19-5-3-6-20(23(19)30)15-25-26-22(29)17-28-13-11-27(12-14-28)16-18-7-9-21(24)10-8-18/h3,5-10,15,30H,2,4,11-14,16-17H2,1H3,(H,26,29)/b25-15+
InChIKeyNIYXCJGEVIIJQA-MFKUBSTISA-N
MW412.51 g/mol
LogP2.75
Rot. Bonds8

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

2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide (PubChem CID 136934930) has the molecular formula C23H29FN4O2 and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
PubChem CID136934930
Molecular FormulaC23H29FN4O2
Molecular Weight412.51 g/mol
Exact Mass412.23
IUPAC Name2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
SMILESCCCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O
InChIInChI=1S/C23H29FN4O2/c1-2-4-19-5-3-6-20(23(19)30)15-25-26-22(29)17-28-13-11-27(12-14-28)16-18-7-9-21(24)10-8-18/h3,5-10,15,30H,2,4,11-14,16-17H2,1H3,(H,26,29)/b25-15+
InChIKeyNIYXCJGEVIIJQA-MFKUBSTISA-N
XLogP2.75
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.75
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'}

Analyze 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide (CID 136934930) is 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide is CCCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)c1O.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
The InChIKey is NIYXCJGEVIIJQA-MFKUBSTISA-N. The full InChI is InChI=1S/C23H29FN4O2/c1-2-4-19-5-3-6-20(23(19)30)15-25-26-22(29)17-28-13-11-27(12-14-28)16-18-7-9-21(24)10-8-18/h3,5-10,15,30H,2,4,11-14,16-17H2,1H3,(H,26,29)/b25-15+.
What are the key properties of 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide?
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide has a molecular weight of 412.51 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136934930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).