diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium

C16H27N4O3+ — CID 7462013

IUPACdiethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCC[NH+](CC)CC)C1=O
InChIInChI=1S/C16H26N4O3/c1-5-10-20-15(22)13(14(21)18-16(20)23)12(4)17-9-8-11-19(6-2)7-3/h5,13H,1,6-11H2,2-4H3,(H,18,21,23)/p+1/b17-12+
InChIKeyANKQWSVYHXXLNU-SFQUDFHCSA-O
MW323.42 g/mol
LogP-0.36
Rot. Bonds9

About diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium

diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium (PubChem CID 7462013) has the molecular formula C16H27N4O3+ and a molecular weight of 323.42 g/mol. Its IUPAC name is diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium.

Molecular Properties

Compound Namediethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
PubChem CID7462013
Molecular FormulaC16H27N4O3+
Molecular Weight323.42 g/mol
Exact Mass323.21
IUPAC Namediethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C(C)=N/CCC[NH+](CC)CC)C1=O
InChIInChI=1S/C16H26N4O3/c1-5-10-20-15(22)13(14(21)18-16(20)23)12(4)17-9-8-11-19(6-2)7-3/h5,13H,1,6-11H2,2-4H3,(H,18,21,23)/p+1/b17-12+
InChIKeyANKQWSVYHXXLNU-SFQUDFHCSA-O
XLogP-0.36
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium 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

Dimethyl-[3-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]propyl]azanium
CID 6995381
5-[3-(Dimethylamino)propyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6995382
[(4R)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048851
[(4S)-4-[1-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]pentyl]-diethylazanium
CID 7048853
Diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367783
5-[2-(Diethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367784
Dimethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
CID 7367803
5-[2-(Dimethylamino)ethyliminomethyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7367804
5-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461005
Dimethyl-[3-[1-(2,4,6-trioxo-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium
CID 7461047
5-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 7461487
Trimethyl-[2-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)propylideneamino]ethyl]azanium
CID 7461628

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
The IUPAC name of diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium (CID 7462013) is diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium.
What is the SMILES notation for diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
The canonical SMILES for diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium is C=CCN1C(=O)NC(=O)C(/C(C)=N/CCC[NH+](CC)CC)C1=O.
What is the InChIKey of diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
The InChIKey is ANKQWSVYHXXLNU-SFQUDFHCSA-O. The full InChI is InChI=1S/C16H26N4O3/c1-5-10-20-15(22)13(14(21)18-16(20)23)12(4)17-9-8-11-19(6-2)7-3/h5,13H,1,6-11H2,2-4H3,(H,18,21,23)/p+1/b17-12+.
What are the key properties of diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium?
diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium has a molecular weight of 323.42 g/mol, XLogP of -0.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[1-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)ethylideneamino]propyl]azanium is sourced from PubChem (CID 7462013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).