4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione

C12H15N3O3 — CID 79603399

IUPAC4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione
SMILESCC(N)c1ccc(N2CC(=O)NC(=O)C2)cc1O
InChIInChI=1S/C12H15N3O3/c1-7(13)9-3-2-8(4-10(9)16)15-5-11(17)14-12(18)6-15/h2-4,7,16H,5-6,13H2,1H3,(H,14,17,18)
InChIKeyYRZHNEOXLSFMNS-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.13
Rot. Bonds2

About 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione

4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione (PubChem CID 79603399) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione
PubChem CID79603399
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione
SMILESCC(N)c1ccc(N2CC(=O)NC(=O)C2)cc1O
InChIInChI=1S/C12H15N3O3/c1-7(13)9-3-2-8(4-10(9)16)15-5-11(17)14-12(18)6-15/h2-4,7,16H,5-6,13H2,1H3,(H,14,17,18)
InChIKeyYRZHNEOXLSFMNS-UHFFFAOYSA-N
XLogP-0.13
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione (CID 79603399) is 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione is CC(N)c1ccc(N2CC(=O)NC(=O)C2)cc1O.
What is the InChIKey of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione?
The InChIKey is YRZHNEOXLSFMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-7(13)9-3-2-8(4-10(9)16)15-5-11(17)14-12(18)6-15/h2-4,7,16H,5-6,13H2,1H3,(H,14,17,18).
What are the key properties of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione?
4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione has a molecular weight of 249.27 g/mol, XLogP of -0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione is sourced from PubChem (CID 79603399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).