6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one

C23H31N2O3P — CID 126481215

IUPAC6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one
SMILESCCCN1C(=O)CCc2cc(NP(=O)(Cc3ccc(C)cc3C)OCC)ccc21
InChIInChI=1S/C23H31N2O3P/c1-5-13-25-22-11-10-21(15-19(22)9-12-23(25)26)24-29(27,28-6-2)16-20-8-7-17(3)14-18(20)4/h7-8,10-11,14-15H,5-6,9,12-13,16H2,1-4H3,(H,24,27)
InChIKeyCPLVXDASFYJGQP-UHFFFAOYSA-N
MW414.49 g/mol
LogP5.83
Rot. Bonds8

About 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one

6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one (PubChem CID 126481215) has the molecular formula C23H31N2O3P and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one
PubChem CID126481215
Molecular FormulaC23H31N2O3P
Molecular Weight414.49 g/mol
Exact Mass414.21
IUPAC Name6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one
SMILESCCCN1C(=O)CCc2cc(NP(=O)(Cc3ccc(C)cc3C)OCC)ccc21
InChIInChI=1S/C23H31N2O3P/c1-5-13-25-22-11-10-21(15-19(22)9-12-23(25)26)24-29(27,28-6-2)16-20-8-7-17(3)14-18(20)4/h7-8,10-11,14-15H,5-6,9,12-13,16H2,1-4H3,(H,24,27)
InChIKeyCPLVXDASFYJGQP-UHFFFAOYSA-N
XLogP5.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one (CID 126481215) is 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one is CCCN1C(=O)CCc2cc(NP(=O)(Cc3ccc(C)cc3C)OCC)ccc21.
What is the InChIKey of 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one?
The InChIKey is CPLVXDASFYJGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N2O3P/c1-5-13-25-22-11-10-21(15-19(22)9-12-23(25)26)24-29(27,28-6-2)16-20-8-7-17(3)14-18(20)4/h7-8,10-11,14-15H,5-6,9,12-13,16H2,1-4H3,(H,24,27).
What are the key properties of 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one?
6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one has a molecular weight of 414.49 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2,4-dimethylphenyl)methyl-ethoxyphosphoryl]amino]-1-propyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 126481215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).