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

C20H23N3O2 — CID 5342713

IUPACmethyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O2/c1-25-20(24)19-9-7-17(8-10-19)15-21-23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b21-15+
InChIKeyWNMSSHCEANHRFO-RCCKNPSSSA-N
MW337.42 g/mol
LogP2.62
Rot. Bonds5

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

methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate (PubChem CID 5342713) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate
PubChem CID5342713
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Namemethyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C20H23N3O2/c1-25-20(24)19-9-7-17(8-10-19)15-21-23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b21-15+
InChIKeyWNMSSHCEANHRFO-RCCKNPSSSA-N
XLogP2.62
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.62
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-benzylpiperazin-1-yl)iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate (CID 5342713) is methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate is COC(=O)c1ccc(/C=N/N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate?
The InChIKey is WNMSSHCEANHRFO-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-25-20(24)19-9-7-17(8-10-19)15-21-23-13-11-22(12-14-23)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/b21-15+.
What are the key properties of methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate?
methyl 4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]benzoate has a molecular weight of 337.42 g/mol, XLogP of 2.62, 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-benzylpiperazin-1-yl)iminomethyl]benzoate is sourced from PubChem (CID 5342713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).