4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol

C20H25N3O2 — CID 879042

IUPAC4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESCc1ccc(CN2CCN(N=Cc3ccc(O)cc3O)CC2)c(C)c1
InChIInChI=1S/C20H25N3O2/c1-15-3-4-18(16(2)11-15)14-22-7-9-23(10-8-22)21-13-17-5-6-19(24)12-20(17)25/h3-6,11-13,24-25H,7-10,14H2,1-2H3
InChIKeyQUIHIMFSIVRMLM-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.87
Rot. Bonds4

About 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol

4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol (PubChem CID 879042) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol
PubChem CID879042
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol
SMILESCc1ccc(CN2CCN(N=Cc3ccc(O)cc3O)CC2)c(C)c1
InChIInChI=1S/C20H25N3O2/c1-15-3-4-18(16(2)11-15)14-22-7-9-23(10-8-22)21-13-17-5-6-19(24)12-20(17)25/h3-6,11-13,24-25H,7-10,14H2,1-2H3
InChIKeyQUIHIMFSIVRMLM-UHFFFAOYSA-N
XLogP2.87
TPSA59.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The IUPAC name of 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol (CID 879042) is 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The canonical SMILES for 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol is Cc1ccc(CN2CCN(N=Cc3ccc(O)cc3O)CC2)c(C)c1.
What is the InChIKey of 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
The InChIKey is QUIHIMFSIVRMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-15-3-4-18(16(2)11-15)14-22-7-9-23(10-8-22)21-13-17-5-6-19(24)12-20(17)25/h3-6,11-13,24-25H,7-10,14H2,1-2H3.
What are the key properties of 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol?
4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol has a molecular weight of 339.44 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]iminomethyl]benzene-1,3-diol is sourced from PubChem (CID 879042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).