diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate

C23H24N2O4 — CID 173454730

IUPACdiethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate
SMILESCCOC(=O)C=C(Nc1ccc2c(CC)c3ccccc3nc2c1)C(=O)OCC
InChIInChI=1S/C23H24N2O4/c1-4-16-17-9-7-8-10-19(17)25-20-13-15(11-12-18(16)20)24-21(23(27)29-6-3)14-22(26)28-5-2/h7-14,24H,4-6H2,1-3H3
InChIKeyLJCUYVVWBZTKME-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.37
Rot. Bonds7

About diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate

diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate (PubChem CID 173454730) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namediethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate
PubChem CID173454730
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namediethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate
SMILESCCOC(=O)C=C(Nc1ccc2c(CC)c3ccccc3nc2c1)C(=O)OCC
InChIInChI=1S/C23H24N2O4/c1-4-16-17-9-7-8-10-19(17)25-20-13-15(11-12-18(16)20)24-21(23(27)29-6-3)14-22(26)28-5-2/h7-14,24H,4-6H2,1-3H3
InChIKeyLJCUYVVWBZTKME-UHFFFAOYSA-N
XLogP4.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate?
The IUPAC name of diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate (CID 173454730) is diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate.
What is the SMILES notation for diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate?
The canonical SMILES for diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate is CCOC(=O)C=C(Nc1ccc2c(CC)c3ccccc3nc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate?
The InChIKey is LJCUYVVWBZTKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-4-16-17-9-7-8-10-19(17)25-20-13-15(11-12-18(16)20)24-21(23(27)29-6-3)14-22(26)28-5-2/h7-14,24H,4-6H2,1-3H3.
What are the key properties of diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate?
diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate has a molecular weight of 392.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(9-ethylacridin-3-yl)amino]but-2-enedioate is sourced from PubChem (CID 173454730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).