1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione

C14H24N2O3 — CID 108503973

IUPAC1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)C(=O)N2CCCCCC2)CC(C)O1
InChIInChI=1S/C14H24N2O3/c1-11-9-16(10-12(2)19-11)14(18)13(17)15-7-5-3-4-6-8-15/h11-12H,3-10H2,1-2H3
InChIKeyPPWSEBHRFLLXSL-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.02
Rot. Bonds

About 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione

1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione (PubChem CID 108503973) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione
PubChem CID108503973
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione
SMILESCC1CN(C(=O)C(=O)N2CCCCCC2)CC(C)O1
InChIInChI=1S/C14H24N2O3/c1-11-9-16(10-12(2)19-11)14(18)13(17)15-7-5-3-4-6-8-15/h11-12H,3-10H2,1-2H3
InChIKeyPPWSEBHRFLLXSL-UHFFFAOYSA-N
XLogP1.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione?
The IUPAC name of 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione (CID 108503973) is 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione is CC1CN(C(=O)C(=O)N2CCCCCC2)CC(C)O1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione?
The InChIKey is PPWSEBHRFLLXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11-9-16(10-12(2)19-11)14(18)13(17)15-7-5-3-4-6-8-15/h11-12H,3-10H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione?
1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione has a molecular weight of 268.36 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,6-dimethylmorpholin-4-yl)ethane-1,2-dione is sourced from PubChem (CID 108503973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).