methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate

C20H22ClN3O2 — CID 6877737

IUPACmethyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClN3O2/c1-26-20(25)18-6-2-16(3-7-18)14-22-24-12-10-23(11-13-24)15-17-4-8-19(21)9-5-17/h2-9,14H,10-13,15H2,1H3/b22-14+
InChIKeyCTNPQWYPALEBDS-HYARGMPZSA-N
MW371.87 g/mol
LogP3.28
Rot. Bonds5

About methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate

methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate (PubChem CID 6877737) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
PubChem CID6877737
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Namemethyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H22ClN3O2/c1-26-20(25)18-6-2-16(3-7-18)14-22-24-12-10-23(11-13-24)15-17-4-8-19(21)9-5-17/h2-9,14H,10-13,15H2,1H3/b22-14+
InChIKeyCTNPQWYPALEBDS-HYARGMPZSA-N
XLogP3.28
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.28
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-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate (CID 6877737) is methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The InChIKey is CTNPQWYPALEBDS-HYARGMPZSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-26-20(25)18-6-2-16(3-7-18)14-22-24-12-10-23(11-13-24)15-17-4-8-19(21)9-5-17/h2-9,14H,10-13,15H2,1H3/b22-14+.
What are the key properties of methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate has a molecular weight of 371.87 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 6877737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).