3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

C18H23N3O3 — CID 168559724

IUPAC3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccccc2N2CCCCCC2)C(=O)N1CCO
InChIInChI=1S/C18H23N3O3/c22-12-11-21-17(23)13-15(18(21)24)19-14-7-3-4-8-16(14)20-9-5-1-2-6-10-20/h3-4,7-8,13,19,22H,1-2,5-6,9-12H2
InChIKeyMVAZBSDZPUICKP-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.72
Rot. Bonds5

About 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione

3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (PubChem CID 168559724) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
PubChem CID168559724
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccccc2N2CCCCCC2)C(=O)N1CCO
InChIInChI=1S/C18H23N3O3/c22-12-11-21-17(23)13-15(18(21)24)19-14-7-3-4-8-16(14)20-9-5-1-2-6-10-20/h3-4,7-8,13,19,22H,1-2,5-6,9-12H2
InChIKeyMVAZBSDZPUICKP-UHFFFAOYSA-N
XLogP1.72
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-fluoro-2-pyrrolidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558657
3-(3-fluoro-2-piperidin-1-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558086
1-(2-hydroxyethyl)-3-(4-methylsulfonyl-3-piperidin-1-ylanilino)pyrrole-2,5-dione
CID 168557780
1-(2-hydroxyethyl)-3-(3-methoxy-4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 168559750
3-[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558123
1-(2-hydroxyethyl)-3-[2-(4-methylpiperazin-1-yl)sulfonylanilino]pyrrole-2,5-dione
CID 168559379
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(2-methylphenyl)isoindole-1,3-dione
CID 168558302
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560328
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid
CID 168557937
1-(2-hydroxyethyl)-3-[2-(2-pyridin-2-ylethyl)anilino]pyrrole-2,5-dione
CID 168556445

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione (CID 168559724) is 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is O=C1C=C(Nc2ccccc2N2CCCCCC2)C(=O)N1CCO.
What is the InChIKey of 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
The InChIKey is MVAZBSDZPUICKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c22-12-11-21-17(23)13-15(18(21)24)19-14-7-3-4-8-16(14)20-9-5-1-2-6-10-20/h3-4,7-8,13,19,22H,1-2,5-6,9-12H2.
What are the key properties of 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione?
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione has a molecular weight of 329.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 168559724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).