2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide

C11H23N2O2+ — CID 7436723

IUPAC2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C11H22N2O2/c1-15-9-6-12-11(14)10-13-7-4-2-3-5-8-13/h2-10H2,1H3,(H,12,14)/p+1
InChIKeyXIVTYNSPOMZGCD-UHFFFAOYSA-O
MW215.32 g/mol
LogP-0.79
Rot. Bonds5

About 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide

2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide (PubChem CID 7436723) has the molecular formula C11H23N2O2+ and a molecular weight of 215.32 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide
PubChem CID7436723
Molecular FormulaC11H23N2O2+
Molecular Weight215.32 g/mol
Exact Mass215.18
IUPAC Name2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[NH+]1CCCCCC1
InChIInChI=1S/C11H22N2O2/c1-15-9-6-12-11(14)10-13-7-4-2-3-5-8-13/h2-10H2,1H3,(H,12,14)/p+1
InChIKeyXIVTYNSPOMZGCD-UHFFFAOYSA-O
XLogP-0.79
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide (CID 7436723) is 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[NH+]1CCCCCC1.
What is the InChIKey of 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide?
The InChIKey is XIVTYNSPOMZGCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H22N2O2/c1-15-9-6-12-11(14)10-13-7-4-2-3-5-8-13/h2-10H2,1H3,(H,12,14)/p+1.
What are the key properties of 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide?
2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide has a molecular weight of 215.32 g/mol, XLogP of -0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-yl)-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 7436723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).