5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide

C20H17BrN2O2 — CID 51357512

IUPAC5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide
SMILESCC(Oc1ccc(Br)cc1C(=O)Nc1cccnc1)c1ccccc1
InChIInChI=1S/C20H17BrN2O2/c1-14(15-6-3-2-4-7-15)25-19-10-9-16(21)12-18(19)20(24)23-17-8-5-11-22-13-17/h2-14H,1H3,(H,23,24)
InChIKeyCABLYLXHINBTKV-UHFFFAOYSA-N
MW397.27 g/mol
LogP5.24
Rot. Bonds5

About 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide

5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide (PubChem CID 51357512) has the molecular formula C20H17BrN2O2 and a molecular weight of 397.27 g/mol. Its IUPAC name is 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide
PubChem CID51357512
Molecular FormulaC20H17BrN2O2
Molecular Weight397.27 g/mol
Exact Mass396.05
IUPAC Name5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide
SMILESCC(Oc1ccc(Br)cc1C(=O)Nc1cccnc1)c1ccccc1
InChIInChI=1S/C20H17BrN2O2/c1-14(15-6-3-2-4-7-15)25-19-10-9-16(21)12-18(19)20(24)23-17-8-5-11-22-13-17/h2-14H,1H3,(H,23,24)
InChIKeyCABLYLXHINBTKV-UHFFFAOYSA-N
XLogP5.24
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.27
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide?
The IUPAC name of 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide (CID 51357512) is 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide?
The canonical SMILES for 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide is CC(Oc1ccc(Br)cc1C(=O)Nc1cccnc1)c1ccccc1.
What is the InChIKey of 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide?
The InChIKey is CABLYLXHINBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2/c1-14(15-6-3-2-4-7-15)25-19-10-9-16(21)12-18(19)20(24)23-17-8-5-11-22-13-17/h2-14H,1H3,(H,23,24).
What are the key properties of 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide?
5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide has a molecular weight of 397.27 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-phenylethoxy)-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 51357512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).