4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid

C18H19N3O2 — CID 5347994

IUPAC4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H19N3O2/c22-18(23)16-8-6-15(7-9-16)14-19-21-12-10-20(11-13-21)17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,23)/b19-14+
InChIKeyUNZIMTSFEOSRMH-XMHGGMMESA-N
MW309.37 g/mol
LogP2.54
Rot. Bonds4

About 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid

4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid (PubChem CID 5347994) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid
PubChem CID5347994
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C18H19N3O2/c22-18(23)16-8-6-15(7-9-16)14-19-21-12-10-20(11-13-21)17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,23)/b19-14+
InChIKeyUNZIMTSFEOSRMH-XMHGGMMESA-N
XLogP2.54
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid?
The IUPAC name of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid (CID 5347994) is 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid.
What is the SMILES notation for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid?
The canonical SMILES for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid is O=C(O)c1ccc(/C=N/N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid?
The InChIKey is UNZIMTSFEOSRMH-XMHGGMMESA-N. The full InChI is InChI=1S/C18H19N3O2/c22-18(23)16-8-6-15(7-9-16)14-19-21-12-10-20(11-13-21)17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,23)/b19-14+.
What are the key properties of 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid?
4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid has a molecular weight of 309.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]benzoic acid is sourced from PubChem (CID 5347994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).