diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

C18H25N4O3+ — CID 7472659

IUPACdiethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C18H24N4O3/c1-4-21(5-2)11-10-19-12-15-16(23)20-18(25)22(17(15)24)14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,23,25)/p+1/b19-12+
InChIKeyKBMWWQSLNJNXQN-XDHOZWIPSA-O
MW345.42 g/mol
LogP0.19
Rot. Bonds7

About diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium

diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (PubChem CID 7472659) has the molecular formula C18H25N4O3+ and a molecular weight of 345.42 g/mol. Its IUPAC name is diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
PubChem CID7472659
Molecular FormulaC18H25N4O3+
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Namediethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
SMILESCC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C18H24N4O3/c1-4-21(5-2)11-10-19-12-15-16(23)20-18(25)22(17(15)24)14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,23,25)/p+1/b19-12+
InChIKeyKBMWWQSLNJNXQN-XDHOZWIPSA-O
XLogP0.19
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

2-[[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 7048886
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
3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]propyl-dimethylazanium
CID 7368024
diethyl-[2-[[1-[(4-fluorophenyl)methyl]-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium
CID 7461090
(5R)-5-[2-(dimethylamino)ethyliminomethyl]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 6996913
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368142
5-[2-(diethylamino)ethyliminomethyl]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 7368037
(5R)-1-(4-ethylphenyl)-5-(2-piperazine-1,4-diium-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 6997926
(5R)-1-(4-ethylphenyl)-5-(2-piperidin-1-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368143
2-[[1-(3-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl-dimethylazanium
CID 7367917

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium (CID 7472659) is diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is CC[NH+](CC)CC/N=C/C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
The InChIKey is KBMWWQSLNJNXQN-XDHOZWIPSA-O. The full InChI is InChI=1S/C18H24N4O3/c1-4-21(5-2)11-10-19-12-15-16(23)20-18(25)22(17(15)24)14-8-6-13(3)7-9-14/h6-9,12,15H,4-5,10-11H2,1-3H3,(H,20,23,25)/p+1/b19-12+.
What are the key properties of diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium?
diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium has a molecular weight of 345.42 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]ethyl]azanium is sourced from PubChem (CID 7472659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).