3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one

C10H20N2O3 — CID 12880037

IUPAC3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one
SMILESO=C1NCCCCC1NCCOCCO
InChIInChI=1S/C10H20N2O3/c13-6-8-15-7-5-11-9-3-1-2-4-12-10(9)14/h9,11,13H,1-8H2,(H,12,14)
InChIKeyZGNKOIKFGKYSHK-UHFFFAOYSA-N
MW216.28 g/mol
LogP-0.75
Rot. Bonds6

About 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one

3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one (PubChem CID 12880037) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one
PubChem CID12880037
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one
SMILESO=C1NCCCCC1NCCOCCO
InChIInChI=1S/C10H20N2O3/c13-6-8-15-7-5-11-9-3-1-2-4-12-10(9)14/h9,11,13H,1-8H2,(H,12,14)
InChIKeyZGNKOIKFGKYSHK-UHFFFAOYSA-N
XLogP-0.75
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one (CID 12880037) is 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one is O=C1NCCCCC1NCCOCCO.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one?
The InChIKey is ZGNKOIKFGKYSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c13-6-8-15-7-5-11-9-3-1-2-4-12-10(9)14/h9,11,13H,1-8H2,(H,12,14).
What are the key properties of 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one?
3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one has a molecular weight of 216.28 g/mol, XLogP of -0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethylamino]azepan-2-one is sourced from PubChem (CID 12880037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).