3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol

C18H24N2O2 — CID 143368417

IUPAC3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol
SMILESC=C/C=C(\C=C)CN1CCN(Cc2cccc(O)c2O)CC1
InChIInChI=1S/C18H24N2O2/c1-3-6-15(4-2)13-19-9-11-20(12-10-19)14-16-7-5-8-17(21)18(16)22/h3-8,21-22H,1-2,9-14H2/b15-6+
InChIKeyHEHUYDWBVNSCDH-GIDUJCDVSA-N
MW300.40 g/mol
LogP2.51
Rot. Bonds6

About 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol

3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol (PubChem CID 143368417) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol
PubChem CID143368417
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol
SMILESC=C/C=C(\C=C)CN1CCN(Cc2cccc(O)c2O)CC1
InChIInChI=1S/C18H24N2O2/c1-3-6-15(4-2)13-19-9-11-20(12-10-19)14-16-7-5-8-17(21)18(16)22/h3-8,21-22H,1-2,9-14H2/b15-6+
InChIKeyHEHUYDWBVNSCDH-GIDUJCDVSA-N
XLogP2.51
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol (CID 143368417) is 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol is C=C/C=C(\C=C)CN1CCN(Cc2cccc(O)c2O)CC1.
What is the InChIKey of 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol?
The InChIKey is HEHUYDWBVNSCDH-GIDUJCDVSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-3-6-15(4-2)13-19-9-11-20(12-10-19)14-16-7-5-8-17(21)18(16)22/h3-8,21-22H,1-2,9-14H2/b15-6+.
What are the key properties of 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol?
3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol has a molecular weight of 300.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2E)-2-ethenylpenta-2,4-dienyl]piperazin-1-yl]methyl]benzene-1,2-diol is sourced from PubChem (CID 143368417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).