2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide

C25H22FN3O2 — CID 3429541

IUPAC2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide
SMILESCCOc1ccc(Nc2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H22FN3O2/c1-2-31-20-13-11-19(12-14-20)28-24-15-22(21-5-3-4-6-23(21)29-24)25(30)27-16-17-7-9-18(26)10-8-17/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyZTKAPGVUTNNQSW-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.45
Rot. Bonds7

About 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide

2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide (PubChem CID 3429541) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide
PubChem CID3429541
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide
SMILESCCOc1ccc(Nc2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1
InChIInChI=1S/C25H22FN3O2/c1-2-31-20-13-11-19(12-14-20)28-24-15-22(21-5-3-4-6-23(21)29-24)25(30)27-16-17-7-9-18(26)10-8-17/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyZTKAPGVUTNNQSW-UHFFFAOYSA-N
XLogP5.45
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide (CID 3429541) is 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide is CCOc1ccc(Nc2cc(C(=O)NCc3ccc(F)cc3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
The InChIKey is ZTKAPGVUTNNQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-2-31-20-13-11-19(12-14-20)28-24-15-22(21-5-3-4-6-23(21)29-24)25(30)27-16-17-7-9-18(26)10-8-17/h3-15H,2,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide?
2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyanilino)-N-[(4-fluorophenyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 3429541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).