2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide

C21H18BrCl2N3O — CID 10254516

IUPAC2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(NCCc1ccncc1)C(Nc1ccc(Cl)cc1Cl)c1ccccc1Br
InChIInChI=1S/C21H18BrCl2N3O/c22-17-4-2-1-3-16(17)20(27-19-6-5-15(23)13-18(19)24)21(28)26-12-9-14-7-10-25-11-8-14/h1-8,10-11,13,20,27H,9,12H2,(H,26,28)
InChIKeyXNCGOHPFOUXBTL-UHFFFAOYSA-N
MW479.21 g/mol
LogP5.66
Rot. Bonds7

About 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide

2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 10254516) has the molecular formula C21H18BrCl2N3O and a molecular weight of 479.21 g/mol. Its IUPAC name is 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID10254516
Molecular FormulaC21H18BrCl2N3O
Molecular Weight479.21 g/mol
Exact Mass477.00
IUPAC Name2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(NCCc1ccncc1)C(Nc1ccc(Cl)cc1Cl)c1ccccc1Br
InChIInChI=1S/C21H18BrCl2N3O/c22-17-4-2-1-3-16(17)20(27-19-6-5-15(23)13-18(19)24)21(28)26-12-9-14-7-10-25-11-8-14/h1-8,10-11,13,20,27H,9,12H2,(H,26,28)
InChIKeyXNCGOHPFOUXBTL-UHFFFAOYSA-N
XLogP5.66
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.21
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide (CID 10254516) is 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide is O=C(NCCc1ccncc1)C(Nc1ccc(Cl)cc1Cl)c1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is XNCGOHPFOUXBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2N3O/c22-17-4-2-1-3-16(17)20(27-19-6-5-15(23)13-18(19)24)21(28)26-12-9-14-7-10-25-11-8-14/h1-8,10-11,13,20,27H,9,12H2,(H,26,28).
What are the key properties of 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide?
2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 479.21 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-2-(2,4-dichloroanilino)-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 10254516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).