diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium

C19H28N3O3+ — CID 3083946

IUPACdiethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium
SMILESCCC1(c2ccccc2)C(=O)NC(=O)N(CC[N+](C)(CC)CC)C1=O
InChIInChI=1S/C19H27N3O3/c1-5-19(15-11-9-8-10-12-15)16(23)20-18(25)21(17(19)24)13-14-22(4,6-2)7-3/h8-12H,5-7,13-14H2,1-4H3/p+1
InChIKeyUZNKYJAYFKROGA-UHFFFAOYSA-O
MW346.45 g/mol
LogP1.90
Rot. Bonds7

About diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium

diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium (PubChem CID 3083946) has the molecular formula C19H28N3O3+ and a molecular weight of 346.45 g/mol. Its IUPAC name is diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium.

Molecular Properties

Compound Namediethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium
PubChem CID3083946
Molecular FormulaC19H28N3O3+
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Namediethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium
SMILESCCC1(c2ccccc2)C(=O)NC(=O)N(CC[N+](C)(CC)CC)C1=O
InChIInChI=1S/C19H27N3O3/c1-5-19(15-11-9-8-10-12-15)16(23)20-18(25)21(17(19)24)13-14-22(4,6-2)7-3/h8-12H,5-7,13-14H2,1-4H3/p+1
InChIKeyUZNKYJAYFKROGA-UHFFFAOYSA-O
XLogP1.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
CID 3083945
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
CID 19975168
(5S)-5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 745593
diethyl-[2-(3-ethyl-2,6-dioxo-3-phenylpiperidin-1-yl)ethyl]-methylazanium iodide
CID 18528291
5-ethyl-1-(2-hydroxy-3-propoxypropyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 23621858
5-ethyl-1-(2-oxo-4-piperidin-1-ylbutyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 3026969
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 548425
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
(5S)-5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione
CID 45095321

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium?
The IUPAC name of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium (CID 3083946) is diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium.
What is the SMILES notation for diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium?
The canonical SMILES for diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium is CCC1(c2ccccc2)C(=O)NC(=O)N(CC[N+](C)(CC)CC)C1=O.
What is the InChIKey of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium?
The InChIKey is UZNKYJAYFKROGA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H27N3O3/c1-5-19(15-11-9-8-10-12-15)16(23)20-18(25)21(17(19)24)13-14-22(4,6-2)7-3/h8-12H,5-7,13-14H2,1-4H3/p+1.
What are the key properties of diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium?
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium has a molecular weight of 346.45 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium is sourced from PubChem (CID 3083946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).