2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

C21H27N3O3 — CID 135492297

IUPAC2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCOc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1O
InChIInChI=1S/C21H27N3O3/c1-16-4-6-17(7-5-16)15-23-8-10-24(11-9-23)22-14-18-12-19(26-2)21(25)20(13-18)27-3/h4-7,12-14,25H,8-11,15H2,1-3H3/b22-14+
InChIKeyYKOHJTAMXQFELQ-HYARGMPZSA-N
MW369.47 g/mol
LogP2.87
Rot. Bonds6

About 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol

2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135492297) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135492297
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCOc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1O
InChIInChI=1S/C21H27N3O3/c1-16-4-6-17(7-5-16)15-23-8-10-24(11-9-23)22-14-18-12-19(26-2)21(25)20(13-18)27-3/h4-7,12-14,25H,8-11,15H2,1-3H3/b22-14+
InChIKeyYKOHJTAMXQFELQ-HYARGMPZSA-N
XLogP2.87
TPSA57.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135492297) is 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)cc(OC)c1O.
What is the InChIKey of 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is YKOHJTAMXQFELQ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-4-6-17(7-5-16)15-23-8-10-24(11-9-23)22-14-18-12-19(26-2)21(25)20(13-18)27-3/h4-7,12-14,25H,8-11,15H2,1-3H3/b22-14+.
What are the key properties of 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 369.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(E)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135492297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).