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

C21H27N3O — CID 135583279

IUPAC2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1cc(C)c(CN2CCN(/N=C/c3ccccc3O)CC2)c(C)c1
InChIInChI=1S/C21H27N3O/c1-16-12-17(2)20(18(3)13-16)15-23-8-10-24(11-9-23)22-14-19-6-4-5-7-21(19)25/h4-7,12-14,25H,8-11,15H2,1-3H3/b22-14+
InChIKeyGGBUEMRZYWVGKM-HYARGMPZSA-N
MW337.47 g/mol
LogP3.47
Rot. Bonds4

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

2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (PubChem CID 135583279) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
PubChem CID135583279
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol
SMILESCc1cc(C)c(CN2CCN(/N=C/c3ccccc3O)CC2)c(C)c1
InChIInChI=1S/C21H27N3O/c1-16-12-17(2)20(18(3)13-16)15-23-8-10-24(11-9-23)22-14-19-6-4-5-7-21(19)25/h4-7,12-14,25H,8-11,15H2,1-3H3/b22-14+
InChIKeyGGBUEMRZYWVGKM-HYARGMPZSA-N
XLogP3.47
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Pac-1
CID 135421197
N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzyl-1-piperazinyl)acetohydrazide
CID 135457726
4-Bromo-2-(((4-(4-methylbenzyl)-1-piperazinyl)imino)methyl)phenol
CID 135501759
N'-[(6-oxo-5-prop-2-enyl-1-cyclohexa-2,4-dienylidene)methyl]-2-[4-(phenylmethyl)-1-piperazinyl]acetohydrazide
CID 1185541
4-{(E)-[(4-benzylpiperazin-1-yl)imino]methyl}phenol
CID 135576688
N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 136492709
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-propylphenyl)methylideneamino]acetamide
CID 136510243
2,4-dibromo-6-[(E)-{[4-(2,4-dimethylbenzyl)piperazin-1-yl]imino}methyl]phenol
CID 135517092
2-(4-benzylpiperazin-1-yl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-N-methylacetamide
CID 135875952
Phenol, 2-(((4-((2,4,6-trimethylphenyl)methyl)-1-piperazinyl)imino)methyl)-, monomethanesulfonate (salt)
CID 135770198
Phenol, 4-(((3,4-dihydro-2(1H)-isoquinolinyl)imino)methyl)-
CID 135770280
Phenol, 2-(((3,4-dihydro-2(1H)-isoquinolinyl)imino)methyl)-
CID 135770281

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The IUPAC name of 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol (CID 135583279) is 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol.
What is the SMILES notation for 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The canonical SMILES for 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is Cc1cc(C)c(CN2CCN(/N=C/c3ccccc3O)CC2)c(C)c1.
What is the InChIKey of 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
The InChIKey is GGBUEMRZYWVGKM-HYARGMPZSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-12-17(2)20(18(3)13-16)15-23-8-10-24(11-9-23)22-14-19-6-4-5-7-21(19)25/h4-7,12-14,25H,8-11,15H2,1-3H3/b22-14+.
What are the key properties of 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol?
2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol has a molecular weight of 337.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]iminomethyl]phenol is sourced from PubChem (CID 135583279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).