2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile

C23H24N8O3 — CID 5335811

IUPAC2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC#N
InChIInChI=1S/C23H24N8O3/c1-32-20-15-17(7-8-19(20)34-12-9-24)16-25-30-22-27-21(26-18-5-3-2-4-6-18)28-23(29-22)31-10-13-33-14-11-31/h2-8,15-16H,10-14H2,1H3,(H2,26,27,28,29,30)/b25-16+
InChIKeyGCSFVUVTEPZHFQ-PCLIKHOPSA-N
MW460.50 g/mol
LogP2.81
Rot. Bonds9

About 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile

2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile (PubChem CID 5335811) has the molecular formula C23H24N8O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
PubChem CID5335811
Molecular FormulaC23H24N8O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile
SMILESCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC#N
InChIInChI=1S/C23H24N8O3/c1-32-20-15-17(7-8-19(20)34-12-9-24)16-25-30-22-27-21(26-18-5-3-2-4-6-18)28-23(29-22)31-10-13-33-14-11-31/h2-8,15-16H,10-14H2,1H3,(H2,26,27,28,29,30)/b25-16+
InChIKeyGCSFVUVTEPZHFQ-PCLIKHOPSA-N
XLogP2.81
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile (CID 5335811) is 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile is COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCC#N.
What is the InChIKey of 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
The InChIKey is GCSFVUVTEPZHFQ-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H24N8O3/c1-32-20-15-17(7-8-19(20)34-12-9-24)16-25-30-22-27-21(26-18-5-3-2-4-6-18)28-23(29-22)31-10-13-33-14-11-31/h2-8,15-16H,10-14H2,1H3,(H2,26,27,28,29,30)/b25-16+.
What are the key properties of 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile?
2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile has a molecular weight of 460.50 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 5335811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).