ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate

C24H21N3O3 — CID 1189717

IUPACethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H21N3O3/c1-3-30-24(29)21-14-25-22-19-7-5-4-6-16(19)8-13-20(22)23(21)27-18-11-9-17(10-12-18)26-15(2)28/h4-14H,3H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGJRAPDOKZYISRP-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.27
Rot. Bonds5

About ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate

ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate (PubChem CID 1189717) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate
PubChem CID1189717
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Nameethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C24H21N3O3/c1-3-30-24(29)21-14-25-22-19-7-5-4-6-16(19)8-13-20(22)23(21)27-18-11-9-17(10-12-18)26-15(2)28/h4-14H,3H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyGJRAPDOKZYISRP-UHFFFAOYSA-N
XLogP5.27
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate (CID 1189717) is ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate is CCOC(=O)c1cnc2c(ccc3ccccc32)c1Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate?
The InChIKey is GJRAPDOKZYISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-3-30-24(29)21-14-25-22-19-7-5-4-6-16(19)8-13-20(22)23(21)27-18-11-9-17(10-12-18)26-15(2)28/h4-14H,3H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate?
ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetamidoanilino)benzo[h]quinoline-3-carboxylate is sourced from PubChem (CID 1189717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).