4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid

C19H20ClN3O2 — CID 5347529

IUPAC4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H20ClN3O2/c20-18-7-3-16(4-8-18)14-22-9-11-23(12-10-22)21-13-15-1-5-17(6-2-15)19(24)25/h1-8,13H,9-12,14H2,(H,24,25)/b21-13+
InChIKeyLFOYZXLHRKOCDJ-FYJGNVAPSA-N
MW357.84 g/mol
LogP3.19
Rot. Bonds5

About 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid

4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid (PubChem CID 5347529) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid
PubChem CID5347529
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H20ClN3O2/c20-18-7-3-16(4-8-18)14-22-9-11-23(12-10-22)21-13-15-1-5-17(6-2-15)19(24)25/h1-8,13H,9-12,14H2,(H,24,25)/b21-13+
InChIKeyLFOYZXLHRKOCDJ-FYJGNVAPSA-N
XLogP3.19
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid 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 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid?
The IUPAC name of 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid (CID 5347529) is 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid?
The canonical SMILES for 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid?
The InChIKey is LFOYZXLHRKOCDJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c20-18-7-3-16(4-8-18)14-22-9-11-23(12-10-22)21-13-15-1-5-17(6-2-15)19(24)25/h1-8,13H,9-12,14H2,(H,24,25)/b21-13+.
What are the key properties of 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid?
4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid has a molecular weight of 357.84 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoic acid is sourced from PubChem (CID 5347529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).