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

C14H17N3O3 — CID 66067315

IUPAC4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H17N3O3/c1-2-11-14(20)16-12(18)8-17(11)13(19)7-9-4-3-5-10(15)6-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,18,20)
InChIKeyDLWQMMANDULEJC-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.07
Rot. Bonds3

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

4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66067315) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
PubChem CID66067315
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H17N3O3/c1-2-11-14(20)16-12(18)8-17(11)13(19)7-9-4-3-5-10(15)6-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,18,20)
InChIKeyDLWQMMANDULEJC-UHFFFAOYSA-N
XLogP0.07
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.07
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'}

Analyze 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067758
4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 106591584
4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 66067254
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione
CID 66068319
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
3-ethyl-4-[3-(2-hydroxyphenyl)propanoyl]piperazine-2,6-dione
CID 66069081
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
2-(3-aminophenyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 62498346
4-(2,6-dichlorobenzoyl)-3-ethylpiperazine-2,6-dione
CID 66069654
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione (CID 66067315) is 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)Cc1cccc(N)c1.
What is the InChIKey of 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is DLWQMMANDULEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-11-14(20)16-12(18)8-17(11)13(19)7-9-4-3-5-10(15)6-9/h3-6,11H,2,7-8,15H2,1H3,(H,16,18,20).
What are the key properties of 4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 275.31 g/mol, XLogP of 0.07, 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)acetyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).