1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone

C15H24N2O — CID 14761788

IUPAC1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCCC1C#CCN1CCCC1
InChIInChI=1S/C15H24N2O/c1-14(18)17-13-4-2-3-8-15(17)9-7-12-16-10-5-6-11-16/h15H,2-6,8,10-13H2,1H3
InChIKeyWULCBOSTMCYKCZ-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.88
Rot. Bonds1

About 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone

1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone (PubChem CID 14761788) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone
PubChem CID14761788
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone
SMILESCC(=O)N1CCCCCC1C#CCN1CCCC1
InChIInChI=1S/C15H24N2O/c1-14(18)17-13-4-2-3-8-15(17)9-7-12-16-10-5-6-11-16/h15H,2-6,8,10-13H2,1H3
InChIKeyWULCBOSTMCYKCZ-UHFFFAOYSA-N
XLogP1.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone?
The IUPAC name of 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone (CID 14761788) is 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone.
What is the SMILES notation for 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone?
The canonical SMILES for 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone is CC(=O)N1CCCCCC1C#CCN1CCCC1.
What is the InChIKey of 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone?
The InChIKey is WULCBOSTMCYKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-14(18)17-13-4-2-3-8-15(17)9-7-12-16-10-5-6-11-16/h15H,2-6,8,10-13H2,1H3.
What are the key properties of 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone?
1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone has a molecular weight of 248.37 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)azepan-1-yl]ethanone is sourced from PubChem (CID 14761788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).