4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol

C18H22N2O4 — CID 176946490

IUPAC4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol
SMILESOc1ccc(C(O)CN2CCN(c3ccccc3O)CC2)cc1O
InChIInChI=1S/C18H22N2O4/c21-15-4-2-1-3-14(15)20-9-7-19(8-10-20)12-18(24)13-5-6-16(22)17(23)11-13/h1-6,11,18,21-24H,7-10,12H2
InChIKeyYSTMYGOLOAKMTP-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.66
Rot. Bonds4

About 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol

4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol (PubChem CID 176946490) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol
PubChem CID176946490
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol
SMILESOc1ccc(C(O)CN2CCN(c3ccccc3O)CC2)cc1O
InChIInChI=1S/C18H22N2O4/c21-15-4-2-1-3-14(15)20-9-7-19(8-10-20)12-18(24)13-5-6-16(22)17(23)11-13/h1-6,11,18,21-24H,7-10,12H2
InChIKeyYSTMYGOLOAKMTP-UHFFFAOYSA-N
XLogP1.66
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol (CID 176946490) is 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol is Oc1ccc(C(O)CN2CCN(c3ccccc3O)CC2)cc1O.
What is the InChIKey of 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol?
The InChIKey is YSTMYGOLOAKMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-15-4-2-1-3-14(15)20-9-7-19(8-10-20)12-18(24)13-5-6-16(22)17(23)11-13/h1-6,11,18,21-24H,7-10,12H2.
What are the key properties of 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol?
4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol has a molecular weight of 330.38 g/mol, XLogP of 1.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol is sourced from PubChem (CID 176946490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).