3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione

C18H29N3O3 — CID 2980623

IUPAC3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(N2CCC(C(=O)N3CCCCCC3)CC2)C1=O
InChIInChI=1S/C18H29N3O3/c1-2-21-16(22)13-15(18(21)24)19-11-7-14(8-12-19)17(23)20-9-5-3-4-6-10-20/h14-15H,2-13H2,1H3
InChIKeyITKOAYIYBJQLCN-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.25
Rot. Bonds3

About 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione

3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione (PubChem CID 2980623) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
PubChem CID2980623
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione
SMILESCCN1C(=O)CC(N2CCC(C(=O)N3CCCCCC3)CC2)C1=O
InChIInChI=1S/C18H29N3O3/c1-2-21-16(22)13-15(18(21)24)19-11-7-14(8-12-19)17(23)20-9-5-3-4-6-10-20/h14-15H,2-13H2,1H3
InChIKeyITKOAYIYBJQLCN-UHFFFAOYSA-N
XLogP1.25
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
The IUPAC name of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione (CID 2980623) is 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione is CCN1C(=O)CC(N2CCC(C(=O)N3CCCCCC3)CC2)C1=O.
What is the InChIKey of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
The InChIKey is ITKOAYIYBJQLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-2-21-16(22)13-15(18(21)24)19-11-7-14(8-12-19)17(23)20-9-5-3-4-6-10-20/h14-15H,2-13H2,1H3.
What are the key properties of 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione?
3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione has a molecular weight of 335.45 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-ethylpyrrolidine-2,5-dione is sourced from PubChem (CID 2980623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).