4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol

C18H21N3O — CID 135576688

IUPAC4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O/c22-18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14,22H,10-13,15H2/b19-14+
InChIKeyVYJJTZBKMFTTEX-XMHGGMMESA-N
MW295.39 g/mol
LogP2.54
Rot. Bonds4

About 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol

4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol (PubChem CID 135576688) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol
PubChem CID135576688
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol
SMILESOc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3O/c22-18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14,22H,10-13,15H2/b19-14+
InChIKeyVYJJTZBKMFTTEX-XMHGGMMESA-N
XLogP2.54
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-benzylpiperazin-1-yl)iminomethyl]phenol?
The IUPAC name of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol (CID 135576688) is 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol.
What is the SMILES notation for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol?
The canonical SMILES for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol is Oc1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol?
The InChIKey is VYJJTZBKMFTTEX-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N3O/c22-18-8-6-16(7-9-18)14-19-21-12-10-20(11-13-21)15-17-4-2-1-3-5-17/h1-9,14,22H,10-13,15H2/b19-14+.
What are the key properties of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol?
4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]phenol has a molecular weight of 295.39 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-benzylpiperazin-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135576688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).