N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

C22H31N7O4 — CID 5050991

IUPACN-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCCOc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCC
InChIInChI=1S/C22H31N7O4/c1-3-32-18-6-5-17(15-19(18)33-4-2)16-23-27-20-24-21(28-7-11-30-12-8-28)26-22(25-20)29-9-13-31-14-10-29/h5-6,15-16H,3-4,7-14H2,1-2H3,(H,24,25,26,27)
InChIKeyQXRUGTOAYJLIJX-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.79
Rot. Bonds9

About N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 5050991) has the molecular formula C22H31N7O4 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
PubChem CID5050991
Molecular FormulaC22H31N7O4
Molecular Weight457.54 g/mol
Exact Mass457.24
IUPAC NameN-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
SMILESCCOc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCC
InChIInChI=1S/C22H31N7O4/c1-3-32-18-6-5-17(15-19(18)33-4-2)16-23-27-20-24-21(28-7-11-30-12-8-28)26-22(25-20)29-9-13-31-14-10-29/h5-6,15-16H,3-4,7-14H2,1-2H3,(H,24,25,26,27)
InChIKeyQXRUGTOAYJLIJX-UHFFFAOYSA-N
XLogP1.79
TPSA106.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 51.79
H-Bond Donors ≤ 51
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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Related Compounds

2-[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 126207135
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
2-N-[(3,4-diethoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3647634
2-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6245512
2-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 175653154
2-bromo-4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-ethoxyphenol
CID 135628772
2-[4-[[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3135110
2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98078340
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544758
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-[(E)-[[4-(2,5-dimethylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-2-ethoxyphenol
CID 135536352

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 5050991) is N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is CCOc1ccc(C=NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCC.
What is the InChIKey of N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
The InChIKey is QXRUGTOAYJLIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O4/c1-3-32-18-6-5-17(15-19(18)33-4-2)16-23-27-20-24-21(28-7-11-30-12-8-28)26-22(25-20)29-9-13-31-14-10-29/h5-6,15-16H,3-4,7-14H2,1-2H3,(H,24,25,26,27).
What are the key properties of N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?
N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 457.54 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-diethoxyphenyl)methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 5050991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).