diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate

C23H23N3O5 — CID 1167250

IUPACdiethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(NC(C)=O)cc3)c2c1
InChIInChI=1S/C23H23N3O5/c1-4-30-22(28)15-6-11-20-18(12-15)21(19(13-24-20)23(29)31-5-2)26-17-9-7-16(8-10-17)25-14(3)27/h6-13H,4-5H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQDRFZGBUDIQUSQ-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.29
Rot. Bonds7

About diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate

diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate (PubChem CID 1167250) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate
PubChem CID1167250
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namediethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(NC(C)=O)cc3)c2c1
InChIInChI=1S/C23H23N3O5/c1-4-30-22(28)15-6-11-20-18(12-15)21(19(13-24-20)23(29)31-5-2)26-17-9-7-16(8-10-17)25-14(3)27/h6-13H,4-5H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyQDRFZGBUDIQUSQ-UHFFFAOYSA-N
XLogP4.29
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate (CID 1167250) is diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate is CCOC(=O)c1ccc2ncc(C(=O)OCC)c(Nc3ccc(NC(C)=O)cc3)c2c1.
What is the InChIKey of diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate?
The InChIKey is QDRFZGBUDIQUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-30-22(28)15-6-11-20-18(12-15)21(19(13-24-20)23(29)31-5-2)26-17-9-7-16(8-10-17)25-14(3)27/h6-13H,4-5H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate?
diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate has a molecular weight of 421.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(4-acetamidoanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1167250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).