methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate

C22H27N3O2 — CID 6873153

IUPACmethyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-17-4-7-21(18(2)14-17)16-24-10-12-25(13-11-24)23-15-19-5-8-20(9-6-19)22(26)27-3/h4-9,14-15H,10-13,16H2,1-3H3/b23-15+
InChIKeySNXKIOJYGMAVFF-HZHRSRAPSA-N
MW365.48 g/mol
LogP3.24
Rot. Bonds5

About methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate

methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate (PubChem CID 6873153) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
PubChem CID6873153
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Namemethyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C22H27N3O2/c1-17-4-7-21(18(2)14-17)16-24-10-12-25(13-11-24)23-15-19-5-8-20(9-6-19)22(26)27-3/h4-9,14-15H,10-13,16H2,1-3H3/b23-15+
InChIKeySNXKIOJYGMAVFF-HZHRSRAPSA-N
XLogP3.24
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.24
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-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate (CID 6873153) is methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate is COC(=O)c1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
The InChIKey is SNXKIOJYGMAVFF-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-17-4-7-21(18(2)14-17)16-24-10-12-25(13-11-24)23-15-19-5-8-20(9-6-19)22(26)27-3/h4-9,14-15H,10-13,16H2,1-3H3/b23-15+.
What are the key properties of methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate?
methyl 4-[(E)-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate has a molecular weight of 365.48 g/mol, XLogP of 3.24, 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-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzoate is sourced from PubChem (CID 6873153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).