4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol

C20H25N3O2 — CID 135635824

IUPAC4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C20H25N3O2/c1-2-25-20-14-18(8-9-19(20)24)15-21-23-12-10-22(11-13-23)16-17-6-4-3-5-7-17/h3-9,14-15,24H,2,10-13,16H2,1H3/b21-15+
InChIKeyDJFJAVMDRWMJLC-RCCKNPSSSA-N
MW339.44 g/mol
LogP2.94
Rot. Bonds6

About 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol

4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol (PubChem CID 135635824) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol
PubChem CID135635824
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol
SMILESCCOc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1O
InChIInChI=1S/C20H25N3O2/c1-2-25-20-14-18(8-9-19(20)24)15-21-23-12-10-22(11-13-23)16-17-6-4-3-5-7-17/h3-9,14-15,24H,2,10-13,16H2,1H3/b21-15+
InChIKeyDJFJAVMDRWMJLC-RCCKNPSSSA-N
XLogP2.94
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-2-ethoxyphenol?
The IUPAC name of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol (CID 135635824) is 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol?
The canonical SMILES for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol is CCOc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)ccc1O.
What is the InChIKey of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol?
The InChIKey is DJFJAVMDRWMJLC-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-25-20-14-18(8-9-19(20)24)15-21-23-12-10-22(11-13-23)16-17-6-4-3-5-7-17/h3-9,14-15,24H,2,10-13,16H2,1H3/b21-15+.
What are the key properties of 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol?
4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol has a molecular weight of 339.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-2-ethoxyphenol is sourced from PubChem (CID 135635824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).