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

C17H23N4O4+ — CID 7368024

IUPAC3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCOc1ccc(N2C(=O)NC(=O)C(/C=N/CCC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C17H22N4O4/c1-20(2)10-4-9-18-11-14-15(22)19-17(24)21(16(14)23)12-5-7-13(25-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,24)/p+1/b18-11+
InChIKeyNKOKURGAVOHEMR-WOJGMQOQSA-O
MW347.40 g/mol
LogP-0.50
Rot. Bonds7

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

3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (PubChem CID 7368024) has the molecular formula C17H23N4O4+ and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
PubChem CID7368024
Molecular FormulaC17H23N4O4+
Molecular Weight347.40 g/mol
Exact Mass347.17
IUPAC Name3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
SMILESCOc1ccc(N2C(=O)NC(=O)C(/C=N/CCC[NH+](C)C)C2=O)cc1
InChIInChI=1S/C17H22N4O4/c1-20(2)10-4-9-18-11-14-15(22)19-17(24)21(16(14)23)12-5-7-13(25-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,24)/p+1/b18-11+
InChIKeyNKOKURGAVOHEMR-WOJGMQOQSA-O
XLogP-0.50
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(5R)-1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7367137
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917
dimethyl-[2-[[(5S)-1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7368251
(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
(5S)-1-(4-methoxyphenyl)-5-(2-piperazin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368076
diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7472659
(5S)-5-[(4-butylphenyl)iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340674
(5S)-5-[[4-[(2R)-butan-2-yl]phenyl]iminomethyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7340667
2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7048886
2-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7048954
4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 41016845

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The IUPAC name of 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium (CID 7368024) is 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The canonical SMILES for 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is COc1ccc(N2C(=O)NC(=O)C(/C=N/CCC[NH+](C)C)C2=O)cc1.
What is the InChIKey of 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
The InChIKey is NKOKURGAVOHEMR-WOJGMQOQSA-O. The full InChI is InChI=1S/C17H22N4O4/c1-20(2)10-4-9-18-11-14-15(22)19-17(24)21(16(14)23)12-5-7-13(25-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,22,24)/p+1/b18-11+.
What are the key properties of 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium?
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium has a molecular weight of 347.40 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium is sourced from PubChem (CID 7368024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).