2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate

C19H20N3O3- — CID 6862254

IUPAC2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N/N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O3/c23-19(24)15-25-18-9-5-4-6-16(18)14-20-22-12-10-21(11-13-22)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,23,24)/p-1/b20-14+
InChIKeyVIMBCXLYHLIYQE-XSFVSMFZSA-M
MW338.39 g/mol
LogP0.97
Rot. Bonds6

About 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate

2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate (PubChem CID 6862254) has the molecular formula C19H20N3O3- and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate
PubChem CID6862254
Molecular FormulaC19H20N3O3-
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate
SMILESO=C([O-])COc1ccccc1/C=N/N1CCN(c2ccccc2)CC1
InChIInChI=1S/C19H21N3O3/c23-19(24)15-25-18-9-5-4-6-16(18)14-20-22-12-10-21(11-13-22)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,23,24)/p-1/b20-14+
InChIKeyVIMBCXLYHLIYQE-XSFVSMFZSA-M
XLogP0.97
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate?
The IUPAC name of 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate (CID 6862254) is 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate is O=C([O-])COc1ccccc1/C=N/N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate?
The InChIKey is VIMBCXLYHLIYQE-XSFVSMFZSA-M. The full InChI is InChI=1S/C19H21N3O3/c23-19(24)15-25-18-9-5-4-6-16(18)14-20-22-12-10-21(11-13-22)17-7-2-1-3-8-17/h1-9,14H,10-13,15H2,(H,23,24)/p-1/b20-14+.
What are the key properties of 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate?
2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate has a molecular weight of 338.39 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenoxy]acetate is sourced from PubChem (CID 6862254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).