4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione

C15H19N3O3 — CID 106591584

IUPAC4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(C)c1cccc(N)c1
InChIInChI=1S/C15H19N3O3/c1-3-12-14(20)17-13(19)8-18(12)15(21)9(2)10-5-4-6-11(16)7-10/h4-7,9,12H,3,8,16H2,1-2H3,(H,17,19,20)
InChIKeyHBTRPYXGEPQJJO-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.64
Rot. Bonds3

About 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione

4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione (PubChem CID 106591584) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
PubChem CID106591584
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)C(C)c1cccc(N)c1
InChIInChI=1S/C15H19N3O3/c1-3-12-14(20)17-13(19)8-18(12)15(21)9(2)10-5-4-6-11(16)7-10/h4-7,9,12H,3,8,16H2,1-2H3,(H,17,19,20)
InChIKeyHBTRPYXGEPQJJO-UHFFFAOYSA-N
XLogP0.64
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-2-phenylacetyl)-3-ethylpiperazine-2,6-dione
CID 66069529
4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067315
4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione
CID 106591581
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
4-[(2R)-2-amino-4-methylpentanoyl]-3-ethylpiperazine-2,6-dione
CID 104903657
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methyl-3-oxopropanenitrile
CID 66067037
4-(2-amino-4-methylsulfonylbutanoyl)-3-ethylpiperazine-2,6-dione
CID 66068962
4-(2,6-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069654
2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107210059
2-(2-ethyl-3,5-dioxopiperazine-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
CID 77111976
2-(3-aminophenyl)-1-(2-ethyl-5-methylpyrrolidin-1-yl)propan-1-one
CID 106591734
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione (CID 106591584) is 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)C(C)c1cccc(N)c1.
What is the InChIKey of 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is HBTRPYXGEPQJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-12-14(20)17-13(19)8-18(12)15(21)9(2)10-5-4-6-11(16)7-10/h4-7,9,12H,3,8,16H2,1-2H3,(H,17,19,20).
What are the key properties of 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 289.33 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 106591584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).