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

C14H23N4O3+ — CID 7367783

IUPACdiethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CC[NH+](CC)CC)C1=O
InChIInChI=1S/C14H22N4O3/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/p+1/b15-10+
InChIKeyNUSKWBIGRCZHJV-XNTDXEJSSA-O
MW295.36 g/mol
LogP-1.14
Rot. Bonds8

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

diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium (PubChem CID 7367783) has the molecular formula C14H23N4O3+ and a molecular weight of 295.36 g/mol. Its IUPAC name is diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
PubChem CID7367783
Molecular FormulaC14H23N4O3+
Molecular Weight295.36 g/mol
Exact Mass295.18
IUPAC Namediethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium
SMILESC=CCN1C(=O)NC(=O)C(/C=N/CC[NH+](CC)CC)C1=O
InChIInChI=1S/C14H22N4O3/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/p+1/b15-10+
InChIKeyNUSKWBIGRCZHJV-XNTDXEJSSA-O
XLogP-1.14
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-1.14
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The IUPAC name of diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium (CID 7367783) is diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium is C=CCN1C(=O)NC(=O)C(/C=N/CC[NH+](CC)CC)C1=O.
What is the InChIKey of diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
The InChIKey is NUSKWBIGRCZHJV-XNTDXEJSSA-O. The full InChI is InChI=1S/C14H22N4O3/c1-4-8-18-13(20)11(12(19)16-14(18)21)10-15-7-9-17(5-2)6-3/h4,10-11H,1,5-9H2,2-3H3,(H,16,19,21)/p+1/b15-10+.
What are the key properties of diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium?
diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium has a molecular weight of 295.36 g/mol, XLogP of -1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-yl)methylideneamino]ethyl]azanium is sourced from PubChem (CID 7367783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).