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

C14H19N3O2 — CID 66069831

IUPAC4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1CCc1ccc(N)cc1
InChIInChI=1S/C14H19N3O2/c1-2-12-14(19)16-13(18)9-17(12)8-7-10-3-5-11(15)6-4-10/h3-6,12H,2,7-9,15H2,1H3,(H,16,18,19)
InChIKeyTUVORMIHQSWNOK-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.55
Rot. Bonds4

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

4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66069831) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione
PubChem CID66069831
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1CCc1ccc(N)cc1
InChIInChI=1S/C14H19N3O2/c1-2-12-14(19)16-13(18)9-17(12)8-7-10-3-5-11(15)6-4-10/h3-6,12H,2,7-9,15H2,1H3,(H,16,18,19)
InChIKeyTUVORMIHQSWNOK-UHFFFAOYSA-N
XLogP0.55
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[3-(3-aminopyrazol-1-yl)propyl]-3-ethylpiperazine-2,6-dione
CID 66069067
4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione
CID 66069056
4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 103349987
4-(3-azidopropyl)-3-ethylpiperazine-2,6-dione
CID 66069154
4-[2-[2-(aminomethyl)phenoxy]ethyl]-3-ethylpiperazine-2,6-dione
CID 66068300
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66069277
4-[2-(4-aminophenyl)ethyl]-3-methylpiperazin-2-one
CID 63596462
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2,2-dimethylbutanethioamide
CID 66069276
2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile
CID 66067150
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 66069699
3-ethyl-4-(3-pyrrolidin-2-ylpropyl)piperazine-2,6-dione
CID 66069286
4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione
CID 66070089

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione (CID 66069831) is 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is TUVORMIHQSWNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-12-14(19)16-13(18)9-17(12)8-7-10-3-5-11(15)6-4-10/h3-6,12H,2,7-9,15H2,1H3,(H,16,18,19).
What are the key properties of 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione?
4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 261.32 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).