2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one

C21H32N4O — CID 143145536

IUPAC2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one
SMILESC=CCN1C(=O)CN(C)N(C=C)C1CN(C)CCCCc1ccccc1
InChIInChI=1S/C21H32N4O/c1-5-15-24-20(25(6-2)23(4)18-21(24)26)17-22(3)16-11-10-14-19-12-8-7-9-13-19/h5-9,12-13,20H,1-2,10-11,14-18H2,3-4H3
InChIKeyFJEOWGOOWSFAGN-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.59
Rot. Bonds10

About 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one

2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one (PubChem CID 143145536) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one.

Molecular Properties

Compound Name2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one
PubChem CID143145536
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one
SMILESC=CCN1C(=O)CN(C)N(C=C)C1CN(C)CCCCc1ccccc1
InChIInChI=1S/C21H32N4O/c1-5-15-24-20(25(6-2)23(4)18-21(24)26)17-22(3)16-11-10-14-19-12-8-7-9-13-19/h5-9,12-13,20H,1-2,10-11,14-18H2,3-4H3
InChIKeyFJEOWGOOWSFAGN-UHFFFAOYSA-N
XLogP2.59
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one?
The IUPAC name of 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one (CID 143145536) is 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one.
What is the SMILES notation for 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one?
The canonical SMILES for 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one is C=CCN1C(=O)CN(C)N(C=C)C1CN(C)CCCCc1ccccc1.
What is the InChIKey of 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one?
The InChIKey is FJEOWGOOWSFAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-5-15-24-20(25(6-2)23(4)18-21(24)26)17-22(3)16-11-10-14-19-12-8-7-9-13-19/h5-9,12-13,20H,1-2,10-11,14-18H2,3-4H3.
What are the key properties of 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one?
2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one has a molecular weight of 356.51 g/mol, XLogP of 2.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-methyl-3-[[methyl(4-phenylbutyl)amino]methyl]-4-prop-2-enyl-1,2,4-triazinan-5-one is sourced from PubChem (CID 143145536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).