3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

C18H24N2O3 — CID 3139879

IUPAC3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(N3CCCCCC3)C2=O)cc1
InChIInChI=1S/C18H24N2O3/c1-2-23-15-9-7-14(8-10-15)20-17(21)13-16(18(20)22)19-11-5-3-4-6-12-19/h7-10,16H,2-6,11-13H2,1H3
InChIKeyLTXJYAOVQORNSK-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.59
Rot. Bonds4

About 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione

3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 3139879) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
PubChem CID3139879
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
SMILESCCOc1ccc(N2C(=O)CC(N3CCCCCC3)C2=O)cc1
InChIInChI=1S/C18H24N2O3/c1-2-23-15-9-7-14(8-10-15)20-17(21)13-16(18(20)22)19-11-5-3-4-6-12-19/h7-10,16H,2-6,11-13H2,1H3
InChIKeyLTXJYAOVQORNSK-UHFFFAOYSA-N
XLogP2.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-(4-ethoxyphenyl)-3-(4-hydroxypiperidin-1-yl)pyrrolidine-2,5-dione
CID 755238
(3S)-1-(4-ethoxyphenyl)-3-(4-ethylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 702410
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,5-dioxo-3-piperidin-1-ylpyrrolidin-1-yl)benzoate
CID 23095911
1-(4-ethoxyphenyl)-3-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2850421
ethyl (3R)-1-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6550217
1-(4-ethoxyphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2840525
(3R)-3-[4-[(3R)-2,5-dioxo-1-(4-propoxyphenyl)pyrrolidin-3-yl]piperazin-1-yl]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 7986469
(3R)-1-(4-ethoxyphenyl)-3-[(2R)-2-methylpiperidin-1-yl]pyrrolidine-2,5-dione
CID 6544255
3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2896881
1-(4-ethoxyphenyl)-3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2833561
1-(4-butoxyphenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 2869017
(3R)-1-(4-ethoxyphenyl)-3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 7327223

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione (CID 3139879) is 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is CCOc1ccc(N2C(=O)CC(N3CCCCCC3)C2=O)cc1.
What is the InChIKey of 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
The InChIKey is LTXJYAOVQORNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-23-15-9-7-14(8-10-15)20-17(21)13-16(18(20)22)19-11-5-3-4-6-12-19/h7-10,16H,2-6,11-13H2,1H3.
What are the key properties of 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione?
3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 316.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 3139879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).