4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol

C20H26N2O2 — CID 3070957

IUPAC4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol
SMILESCc1ccc(C(Cc2ccc(O)c(O)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N2O2/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16/h3-8,14,18,23-24H,9-13H2,1-2H3
InChIKeyVKFHISXPCGHDLQ-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.94
Rot. Bonds4

About 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol

4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol (PubChem CID 3070957) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol
PubChem CID3070957
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol
SMILESCc1ccc(C(Cc2ccc(O)c(O)c2)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H26N2O2/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16/h3-8,14,18,23-24H,9-13H2,1-2H3
InChIKeyVKFHISXPCGHDLQ-UHFFFAOYSA-N
XLogP2.94
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol (CID 3070957) is 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol is Cc1ccc(C(Cc2ccc(O)c(O)c2)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol?
The InChIKey is VKFHISXPCGHDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15-3-6-17(7-4-15)18(22-11-9-21(2)10-12-22)13-16-5-8-19(23)20(24)14-16/h3-8,14,18,23-24H,9-13H2,1-2H3.
What are the key properties of 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol?
4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol has a molecular weight of 326.44 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzene-1,2-diol is sourced from PubChem (CID 3070957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).