ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate

C19H22N4O3 — CID 134917483

IUPACethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate
SMILESCCOC(=O)CN1NC(C)(c2ccccc2)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H22N4O3/c1-3-26-17(24)14-22-18(25)23(16-12-8-5-9-13-16)21-19(2,20-22)15-10-6-4-7-11-15/h4-13,20-21H,3,14H2,1-2H3
InChIKeyHVTAJWDDPJKJER-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.37
Rot. Bonds5

About ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate

ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate (PubChem CID 134917483) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate
PubChem CID134917483
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate
SMILESCCOC(=O)CN1NC(C)(c2ccccc2)NN(c2ccccc2)C1=O
InChIInChI=1S/C19H22N4O3/c1-3-26-17(24)14-22-18(25)23(16-12-8-5-9-13-16)21-19(2,20-22)15-10-6-4-7-11-15/h4-13,20-21H,3,14H2,1-2H3
InChIKeyHVTAJWDDPJKJER-UHFFFAOYSA-N
XLogP2.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate?
The IUPAC name of ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate (CID 134917483) is ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate is CCOC(=O)CN1NC(C)(c2ccccc2)NN(c2ccccc2)C1=O.
What is the InChIKey of ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate?
The InChIKey is HVTAJWDDPJKJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-26-17(24)14-22-18(25)23(16-12-8-5-9-13-16)21-19(2,20-22)15-10-6-4-7-11-15/h4-13,20-21H,3,14H2,1-2H3.
What are the key properties of ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate?
ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate has a molecular weight of 354.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-6-oxo-3,5-diphenyl-1,2,4,5-tetrazinan-1-yl)acetate is sourced from PubChem (CID 134917483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).