methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate

C19H21N3O2 — CID 5392842

IUPACmethyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-24-19(23)17-9-7-16(8-10-17)15-20-22-13-11-21(12-14-22)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b20-15-
InChIKeyQQQIETUELGVVKL-HKWRFOASSA-N
MW323.40 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate

methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate (PubChem CID 5392842) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate
PubChem CID5392842
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Namemethyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O2/c1-24-19(23)17-9-7-16(8-10-17)15-20-22-13-11-21(12-14-22)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b20-15-
InChIKeyQQQIETUELGVVKL-HKWRFOASSA-N
XLogP2.63
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate (CID 5392842) is methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N\N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate?
The InChIKey is QQQIETUELGVVKL-HKWRFOASSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-24-19(23)17-9-7-16(8-10-17)15-20-22-13-11-21(12-14-22)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b20-15-.
What are the key properties of methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate?
methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate has a molecular weight of 323.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(4-phenylpiperazin-1-yl)iminomethyl]benzoate is sourced from PubChem (CID 5392842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).