4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol

C21H29N7O2 — CID 135644327

IUPAC4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol
SMILESCN(/N=C/c1ccc(O)cc1O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H29N7O2/c1-26(22-15-16-8-9-17(29)14-18(16)30)19-23-20(27-10-4-2-5-11-27)25-21(24-19)28-12-6-3-7-13-28/h8-9,14-15,29-30H,2-7,10-13H2,1H3/b22-15+
InChIKeyUQJHOEGRWNESNV-PXLXIMEGSA-N
MW411.51 g/mol
LogP2.73
Rot. Bonds5

About 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol

4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 135644327) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol
PubChem CID135644327
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol
SMILESCN(/N=C/c1ccc(O)cc1O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIInChI=1S/C21H29N7O2/c1-26(22-15-16-8-9-17(29)14-18(16)30)19-23-20(27-10-4-2-5-11-27)25-21(24-19)28-12-6-3-7-13-28/h8-9,14-15,29-30H,2-7,10-13H2,1H3/b22-15+
InChIKeyUQJHOEGRWNESNV-PXLXIMEGSA-N
XLogP2.73
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol (CID 135644327) is 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol is CN(/N=C/c1ccc(O)cc1O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1.
What is the InChIKey of 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is UQJHOEGRWNESNV-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-26(22-15-16-8-9-17(29)14-18(16)30)19-23-20(27-10-4-2-5-11-27)25-21(24-19)28-12-6-3-7-13-28/h8-9,14-15,29-30H,2-7,10-13H2,1H3/b22-15+.
What are the key properties of 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol?
4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 411.51 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 135644327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).