3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one

C21H25N2O4P — CID 172821676

IUPAC3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one
SMILESCCOP(=O)(OCC)C(Nc1ccccc1C)c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C21H25N2O4P/c1-4-26-28(25,27-5-2)21(23-18-12-8-6-10-15(18)3)17-14-16-11-7-9-13-19(16)22-20(17)24/h6-14,21,23H,4-5H2,1-3H3,(H,22,24)
InChIKeyUHTIYYIICIBNSK-UHFFFAOYSA-N
MW400.42 g/mol
LogP5.21
Rot. Bonds8

About 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one

3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one (PubChem CID 172821676) has the molecular formula C21H25N2O4P and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one
PubChem CID172821676
Molecular FormulaC21H25N2O4P
Molecular Weight400.42 g/mol
Exact Mass400.16
IUPAC Name3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one
SMILESCCOP(=O)(OCC)C(Nc1ccccc1C)c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C21H25N2O4P/c1-4-26-28(25,27-5-2)21(23-18-12-8-6-10-15(18)3)17-14-16-11-7-9-13-19(16)22-20(17)24/h6-14,21,23H,4-5H2,1-3H3,(H,22,24)
InChIKeyUHTIYYIICIBNSK-UHFFFAOYSA-N
XLogP5.21
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.42
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one (CID 172821676) is 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one is CCOP(=O)(OCC)C(Nc1ccccc1C)c1cc2ccccc2[nH]c1=O.
What is the InChIKey of 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one?
The InChIKey is UHTIYYIICIBNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N2O4P/c1-4-26-28(25,27-5-2)21(23-18-12-8-6-10-15(18)3)17-14-16-11-7-9-13-19(16)22-20(17)24/h6-14,21,23H,4-5H2,1-3H3,(H,22,24).
What are the key properties of 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one?
3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one has a molecular weight of 400.42 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethoxyphosphoryl-(2-methylanilino)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 172821676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).