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

C15H19N3O3 — CID 66067254

IUPAC4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)CCc1ccccc1N
InChIInChI=1S/C15H19N3O3/c1-2-12-15(21)17-13(19)9-18(12)14(20)8-7-10-5-3-4-6-11(10)16/h3-6,12H,2,7-9,16H2,1H3,(H,17,19,21)
InChIKeyDYHRLVXXNMSQFY-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.47
Rot. Bonds4

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

4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66067254) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
PubChem CID66067254
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)CCc1ccccc1N
InChIInChI=1S/C15H19N3O3/c1-2-12-15(21)17-13(19)9-18(12)14(20)8-7-10-5-3-4-6-11(10)16/h3-6,12H,2,7-9,16H2,1H3,(H,17,19,21)
InChIKeyDYHRLVXXNMSQFY-UHFFFAOYSA-N
XLogP0.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.47
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

3-ethyl-4-[3-(2-hydroxyphenyl)propanoyl]piperazine-2,6-dione
CID 66069081
4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067315
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione
CID 66068319
4-[3-(2-hydroxyphenyl)propanoyl]-3-methylpiperazine-2,6-dione
CID 66061914
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
3-(2-aminophenyl)-1-(2-ethylpyrrolidin-1-yl)propan-1-one
CID 54885747
4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067758
3-(2-aminophenyl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)propan-1-one
CID 120610961
4-(2-amino-2-phenylacetyl)-3-ethylpiperazine-2,6-dione
CID 66069529

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione (CID 66067254) is 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)CCc1ccccc1N.
What is the InChIKey of 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is DYHRLVXXNMSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-12-15(21)17-13(19)9-18(12)14(20)8-7-10-5-3-4-6-11(10)16/h3-6,12H,2,7-9,16H2,1H3,(H,17,19,21).
What are the key properties of 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione?
4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 289.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).