2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

C16H21N4O4+ — CID 7367917

IUPAC2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESCOc1cccc(N2C(=O)NC(=O)C(/C=N/CC[NH+](C)C)C2=O)c1
InChIInChI=1S/C16H20N4O4/c1-19(2)8-7-17-10-13-14(21)18-16(23)20(15(13)22)11-5-4-6-12(9-11)24-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,18,21,23)/p+1/b17-10+
InChIKeyXSPYVHUZXNMHPE-LICLKQGHSA-O
MW333.37 g/mol
LogP-0.89
Rot. Bonds6

About 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium

2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (PubChem CID 7367917) has the molecular formula C16H21N4O4+ and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
PubChem CID7367917
Molecular FormulaC16H21N4O4+
Molecular Weight333.37 g/mol
Exact Mass333.16
IUPAC Name2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
SMILESCOc1cccc(N2C(=O)NC(=O)C(/C=N/CC[NH+](C)C)C2=O)c1
InChIInChI=1S/C16H20N4O4/c1-19(2)8-7-17-10-13-14(21)18-16(23)20(15(13)22)11-5-4-6-12(9-11)24-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,18,21,23)/p+1/b17-10+
InChIKeyXSPYVHUZXNMHPE-LICLKQGHSA-O
XLogP-0.89
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium with MolForge

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Related Compounds

3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251
2-[[1-(3-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7368067
3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
(5R)-1-(4-methoxyphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7367202
1-(4-fluorophenyl)-5-[2-(4-methoxyphenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 7584153
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
N-[(Z)-[(5S)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide
CID 124548665
N-[(Z)-[(5R)-1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]furan-2-carboxamide
CID 124548664
diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7472659
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7048886

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The IUPAC name of 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium (CID 7367917) is 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is COc1cccc(N2C(=O)NC(=O)C(/C=N/CC[NH+](C)C)C2=O)c1.
What is the InChIKey of 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
The InChIKey is XSPYVHUZXNMHPE-LICLKQGHSA-O. The full InChI is InChI=1S/C16H20N4O4/c1-19(2)8-7-17-10-13-14(21)18-16(23)20(15(13)22)11-5-4-6-12(9-11)24-3/h4-6,9-10,13H,7-8H2,1-3H3,(H,18,21,23)/p+1/b17-10+.
What are the key properties of 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium?
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium has a molecular weight of 333.37 g/mol, XLogP of -0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium is sourced from PubChem (CID 7367917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).