2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide

C13H18BrN3O — CID 6467566

IUPAC2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H18BrN3O/c14-11-5-6-12(15-9-11)16-13(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,15,16,18)
InChIKeyAWHUUDFQDPYHFB-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.66
Rot. Bonds3

About 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide

2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide (PubChem CID 6467566) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide
PubChem CID6467566
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide
SMILESO=C(CN1CCCCCC1)Nc1ccc(Br)cn1
InChIInChI=1S/C13H18BrN3O/c14-11-5-6-12(15-9-11)16-13(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,15,16,18)
InChIKeyAWHUUDFQDPYHFB-UHFFFAOYSA-N
XLogP2.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide (CID 6467566) is 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide is O=C(CN1CCCCCC1)Nc1ccc(Br)cn1.
What is the InChIKey of 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is AWHUUDFQDPYHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c14-11-5-6-12(15-9-11)16-13(18)10-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,10H2,(H,15,16,18).
What are the key properties of 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide?
2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 312.21 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 6467566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).