2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide

C21H21BrClN3O2 — CID 164525066

IUPAC2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide
SMILESCCC(Oc1cc(Cl)c2ncc(Br)cc2c1)C(=O)NC(C)(C)c1ccccn1
InChIInChI=1S/C21H21BrClN3O2/c1-4-17(20(27)26-21(2,3)18-7-5-6-8-24-18)28-15-10-13-9-14(22)12-25-19(13)16(23)11-15/h5-12,17H,4H2,1-3H3,(H,26,27)
InChIKeyZDGMUVYLQLJFRS-UHFFFAOYSA-N
MW462.78 g/mol
LogP5.25
Rot. Bonds6

About 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide

2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide (PubChem CID 164525066) has the molecular formula C21H21BrClN3O2 and a molecular weight of 462.78 g/mol. Its IUPAC name is 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide.

Molecular Properties

Compound Name2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide
PubChem CID164525066
Molecular FormulaC21H21BrClN3O2
Molecular Weight462.78 g/mol
Exact Mass461.05
IUPAC Name2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide
SMILESCCC(Oc1cc(Cl)c2ncc(Br)cc2c1)C(=O)NC(C)(C)c1ccccn1
InChIInChI=1S/C21H21BrClN3O2/c1-4-17(20(27)26-21(2,3)18-7-5-6-8-24-18)28-15-10-13-9-14(22)12-25-19(13)16(23)11-15/h5-12,17H,4H2,1-3H3,(H,26,27)
InChIKeyZDGMUVYLQLJFRS-UHFFFAOYSA-N
XLogP5.25
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.78
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
The IUPAC name of 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide (CID 164525066) is 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide.
What is the SMILES notation for 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
The canonical SMILES for 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide is CCC(Oc1cc(Cl)c2ncc(Br)cc2c1)C(=O)NC(C)(C)c1ccccn1.
What is the InChIKey of 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
The InChIKey is ZDGMUVYLQLJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O2/c1-4-17(20(27)26-21(2,3)18-7-5-6-8-24-18)28-15-10-13-9-14(22)12-25-19(13)16(23)11-15/h5-12,17H,4H2,1-3H3,(H,26,27).
What are the key properties of 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide?
2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide has a molecular weight of 462.78 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide is sourced from PubChem (CID 164525066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).