4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride

C25H29Cl2N3O2 — CID 24844916

IUPAC4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
SMILESCCN(CC)CC(c1ccccc1)N1C(=O)C(c2ccccc2)Oc2cccnc21.Cl.Cl
InChIInChI=1S/C25H27N3O2.2ClH/c1-3-27(4-2)18-21(19-12-7-5-8-13-19)28-24-22(16-11-17-26-24)30-23(25(28)29)20-14-9-6-10-15-20;;/h5-17,21,23H,3-4,18H2,1-2H3;2*1H
InChIKeyXZFGCNNHFAWLBE-UHFFFAOYSA-N
MW474.43 g/mol
LogP5.47
Rot. Bonds7

About 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride

4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride (PubChem CID 24844916) has the molecular formula C25H29Cl2N3O2 and a molecular weight of 474.43 g/mol. Its IUPAC name is 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride.

Molecular Properties

Compound Name4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
PubChem CID24844916
Molecular FormulaC25H29Cl2N3O2
Molecular Weight474.43 g/mol
Exact Mass473.16
IUPAC Name4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride
SMILESCCN(CC)CC(c1ccccc1)N1C(=O)C(c2ccccc2)Oc2cccnc21.Cl.Cl
InChIInChI=1S/C25H27N3O2.2ClH/c1-3-27(4-2)18-21(19-12-7-5-8-13-19)28-24-22(16-11-17-26-24)30-23(25(28)29)20-14-9-6-10-15-20;;/h5-17,21,23H,3-4,18H2,1-2H3;2*1H
InChIKeyXZFGCNNHFAWLBE-UHFFFAOYSA-N
XLogP5.47
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
The IUPAC name of 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride (CID 24844916) is 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride.
What is the SMILES notation for 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
The canonical SMILES for 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride is CCN(CC)CC(c1ccccc1)N1C(=O)C(c2ccccc2)Oc2cccnc21.Cl.Cl.
What is the InChIKey of 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
The InChIKey is XZFGCNNHFAWLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.2ClH/c1-3-27(4-2)18-21(19-12-7-5-8-13-19)28-24-22(16-11-17-26-24)30-23(25(28)29)20-14-9-6-10-15-20;;/h5-17,21,23H,3-4,18H2,1-2H3;2*1H.
What are the key properties of 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride?
4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride has a molecular weight of 474.43 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylamino)-1-phenylethyl]-2-phenylpyrido[3,2-b][1,4]oxazin-3-one;dihydrochloride is sourced from PubChem (CID 24844916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).