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

C14H19N3O3 — CID 79603828

IUPAC4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(C)N)c(O)c1
InChIInChI=1S/C14H19N3O3/c1-3-11-14(20)16-13(19)7-17(11)9-4-5-10(8(2)15)12(18)6-9/h4-6,8,11,18H,3,7,15H2,1-2H3,(H,16,19,20)
InChIKeyZTCGXZOFALXCAD-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.65
Rot. Bonds3

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

4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione (PubChem CID 79603828) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione
PubChem CID79603828
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C(C)N)c(O)c1
InChIInChI=1S/C14H19N3O3/c1-3-11-14(20)16-13(19)7-17(11)9-4-5-10(8(2)15)12(18)6-9/h4-6,8,11,18H,3,7,15H2,1-2H3,(H,16,19,20)
InChIKeyZTCGXZOFALXCAD-UHFFFAOYSA-N
XLogP0.65
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.65
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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Related Compounds

4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-methylpiperazine-2,6-dione
CID 79603571
4-[4-(1-aminoethyl)-3-hydroxyphenyl]piperazine-2,6-dione
CID 79603399
4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione
CID 79026800
4-[6-[(1R)-1-aminopropyl]-3-pyridinyl]-3-ethylpiperazine-2,6-dione
CID 103937468
4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione
CID 106751750
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-2-methylbenzonitrile
CID 81282167
3-ethyl-4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
CID 66068935
3-ethyl-4-[3-methyl-4-(methylaminomethyl)phenyl]piperazine-2,6-dione
CID 66068364
4-(2-amino-1-phenylpropyl)-3-ethylpiperazine-2,6-dione
CID 66068482
4-(2-ethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
CID 66068775
2-(1-aminoethyl)-5-(2,5-dimethylpiperidin-1-yl)phenol
CID 79603740
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66069126

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione (CID 79603828) is 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc(C(C)N)c(O)c1.
What is the InChIKey of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is ZTCGXZOFALXCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-11-14(20)16-13(19)7-17(11)9-4-5-10(8(2)15)12(18)6-9/h4-6,8,11,18H,3,7,15H2,1-2H3,(H,16,19,20).
What are the key properties of 4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione?
4-[4-(1-aminoethyl)-3-hydroxyphenyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 277.32 g/mol, XLogP of 0.65, 3 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]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 79603828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).