4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

C22H31N7O2 — CID 136744794

IUPAC4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N\Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(O)c1
InChIInChI=1S/C22H31N7O2/c30-18-10-9-17(19(31)15-18)16-23-27-20-24-21(28-11-5-1-2-6-12-28)26-22(25-20)29-13-7-3-4-8-14-29/h9-10,15-16,30-31H,1-8,11-14H2,(H,24,25,26,27)/b23-16-
InChIKeyCKIOJDUWQFQBBL-KQWNVCNZSA-N
MW425.54 g/mol
LogP3.49
Rot. Bonds5

About 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol

4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (PubChem CID 136744794) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
PubChem CID136744794
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Name4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
SMILESOc1ccc(/C=N\Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(O)c1
InChIInChI=1S/C22H31N7O2/c30-18-10-9-17(19(31)15-18)16-23-27-20-24-21(28-11-5-1-2-6-12-28)26-22(25-20)29-13-7-3-4-8-14-29/h9-10,15-16,30-31H,1-8,11-14H2,(H,24,25,26,27)/b23-16-
InChIKeyCKIOJDUWQFQBBL-KQWNVCNZSA-N
XLogP3.49
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
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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Related Compounds

4-[(E)-[[2,6-di(piperidin-1-yl)pyrimidin-4-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 135504388
2-[(E)-[[4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 169487947
4-[[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol
CID 3958657
4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135905107
2,4-dibromo-6-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3092723
4-[[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol
CID 3786990
4-[(E)-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]-methylhydrazinylidene]methyl]benzene-1,3-diol
CID 135644327
2-[(Z)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-5-(diethylamino)phenol
CID 137172606
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 135606981
4,6-dipyrrolidin-1-yl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3,5-triazin-2-amine
CID 4003031
N-[(4-chlorophenyl)methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 3938710
4-[(Z)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 136919744

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The IUPAC name of 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol (CID 136744794) is 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is Oc1ccc(/C=N\Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(O)c1.
What is the InChIKey of 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
The InChIKey is CKIOJDUWQFQBBL-KQWNVCNZSA-N. The full InChI is InChI=1S/C22H31N7O2/c30-18-10-9-17(19(31)15-18)16-23-27-20-24-21(28-11-5-1-2-6-12-28)26-22(25-20)29-13-7-3-4-8-14-29/h9-10,15-16,30-31H,1-8,11-14H2,(H,24,25,26,27)/b23-16-.
What are the key properties of 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol?
4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol has a molecular weight of 425.54 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[4,6-bis(azepan-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]benzene-1,3-diol is sourced from PubChem (CID 136744794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).