2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one

C19H21N3O3 — CID 142010519

IUPAC2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one
SMILESCNCCCOc1ccccc1C1=NN(c2ccccc2)C(=O)CO1
InChIInChI=1S/C19H21N3O3/c1-20-12-7-13-24-17-11-6-5-10-16(17)19-21-22(18(23)14-25-19)15-8-3-2-4-9-15/h2-6,8-11,20H,7,12-14H2,1H3
InChIKeyAIYDISUYAWKOAR-UHFFFAOYSA-N
MW339.40 g/mol
LogP2.40
Rot. Bonds7

About 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one

2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one (PubChem CID 142010519) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one
PubChem CID142010519
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Name2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one
SMILESCNCCCOc1ccccc1C1=NN(c2ccccc2)C(=O)CO1
InChIInChI=1S/C19H21N3O3/c1-20-12-7-13-24-17-11-6-5-10-16(17)19-21-22(18(23)14-25-19)15-8-3-2-4-9-15/h2-6,8-11,20H,7,12-14H2,1H3
InChIKeyAIYDISUYAWKOAR-UHFFFAOYSA-N
XLogP2.40
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one (CID 142010519) is 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one is CNCCCOc1ccccc1C1=NN(c2ccccc2)C(=O)CO1.
What is the InChIKey of 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one?
The InChIKey is AIYDISUYAWKOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-20-12-7-13-24-17-11-6-5-10-16(17)19-21-22(18(23)14-25-19)15-8-3-2-4-9-15/h2-6,8-11,20H,7,12-14H2,1H3.
What are the key properties of 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one?
2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one has a molecular weight of 339.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(methylamino)propoxy]phenyl]-4-phenyl-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 142010519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).