3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one

C19H24N4O2 — CID 78496511

IUPAC3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one
SMILESCCOc1ccc(NC2NNC(Cc3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C19H24N4O2/c1-3-25-16-10-8-15(9-11-16)20-19-21-18(24)17(22-23-19)12-14-6-4-13(2)5-7-14/h4-11,17,19-20,22-23H,3,12H2,1-2H3,(H,21,24)
InChIKeyDGKBWXBCWBOYFX-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.92
Rot. Bonds6

About 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one

3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one (PubChem CID 78496511) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one
PubChem CID78496511
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one
SMILESCCOc1ccc(NC2NNC(Cc3ccc(C)cc3)C(=O)N2)cc1
InChIInChI=1S/C19H24N4O2/c1-3-25-16-10-8-15(9-11-16)20-19-21-18(24)17(22-23-19)12-14-6-4-13(2)5-7-14/h4-11,17,19-20,22-23H,3,12H2,1-2H3,(H,21,24)
InChIKeyDGKBWXBCWBOYFX-UHFFFAOYSA-N
XLogP1.92
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one?
The IUPAC name of 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one (CID 78496511) is 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one.
What is the SMILES notation for 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one?
The canonical SMILES for 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one is CCOc1ccc(NC2NNC(Cc3ccc(C)cc3)C(=O)N2)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one?
The InChIKey is DGKBWXBCWBOYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-3-25-16-10-8-15(9-11-16)20-19-21-18(24)17(22-23-19)12-14-6-4-13(2)5-7-14/h4-11,17,19-20,22-23H,3,12H2,1-2H3,(H,21,24).
What are the key properties of 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one?
3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one has a molecular weight of 340.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-6-[(4-methylphenyl)methyl]-1,2,4-triazinan-5-one is sourced from PubChem (CID 78496511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).