2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide

C11H19N3O — CID 47013488

IUPAC2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CN1CCCCCC1
InChIInChI=1S/C11H19N3O/c12-6-5-7-13-11(15)10-14-8-3-1-2-4-9-14/h1-5,7-10H2,(H,13,15)
InChIKeySEBBLHRVRUJOGA-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.89
Rot. Bonds4

About 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide

2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide (PubChem CID 47013488) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide
PubChem CID47013488
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide
SMILESN#CCCNC(=O)CN1CCCCCC1
InChIInChI=1S/C11H19N3O/c12-6-5-7-13-11(15)10-14-8-3-1-2-4-9-14/h1-5,7-10H2,(H,13,15)
InChIKeySEBBLHRVRUJOGA-UHFFFAOYSA-N
XLogP0.89
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-yl)-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide (CID 47013488) is 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide is N#CCCNC(=O)CN1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide?
The InChIKey is SEBBLHRVRUJOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c12-6-5-7-13-11(15)10-14-8-3-1-2-4-9-14/h1-5,7-10H2,(H,13,15).
What are the key properties of 2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide?
2-(azepan-1-yl)-N-(2-cyanoethyl)acetamide has a molecular weight of 209.29 g/mol, XLogP of 0.89, 4 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-(2-cyanoethyl)acetamide is sourced from PubChem (CID 47013488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).