N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

C26H30N8O6 — CID 5334005

IUPACN-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H30N8O6/c1-37-23-16-20(4-7-22(23)40-18-19-2-5-21(6-3-19)34(35)36)17-27-31-24-28-25(32-8-12-38-13-9-32)30-26(29-24)33-10-14-39-15-11-33/h2-7,16-17H,8-15,18H2,1H3,(H,28,29,30,31)/b27-17+
InChIKeyCSVHTVQAFYNHPE-WPWMEQJKSA-N
MW550.58 g/mol
LogP2.49
Rot. Bonds10

About N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 5334005) has the molecular formula C26H30N8O6 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID5334005
Molecular FormulaC26H30N8O6
Molecular Weight550.58 g/mol
Exact Mass550.23
IUPAC NameN-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H30N8O6/c1-37-23-16-20(4-7-22(23)40-18-19-2-5-21(6-3-19)34(35)36)17-27-31-24-28-25(32-8-12-38-13-9-32)30-26(29-24)33-10-14-39-15-11-33/h2-7,16-17H,8-15,18H2,1H3,(H,28,29,30,31)/b27-17+
InChIKeyCSVHTVQAFYNHPE-WPWMEQJKSA-N
XLogP2.49
TPSA149.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 124542905
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-morpholin-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845121
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544758
2-methoxy-4-[(E)-[[4-morpholin-4-yl-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135685495
2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3135110
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 50870786
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 98078338
N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 94845090
N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 5050991
4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxy-6-nitrophenol
CID 135536617
2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
CID 126200051
(Z)-1-[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]-N-morpholin-4-ylmethanimine
CID 9143313

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 5334005) is N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is CSVHTVQAFYNHPE-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H30N8O6/c1-37-23-16-20(4-7-22(23)40-18-19-2-5-21(6-3-19)34(35)36)17-27-31-24-28-25(32-8-12-38-13-9-32)30-26(29-24)33-10-14-39-15-11-33/h2-7,16-17H,8-15,18H2,1H3,(H,28,29,30,31)/b27-17+.
What are the key properties of N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 550.58 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5334005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).