1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione

C21H30N2O5 — CID 156886515

IUPAC1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione
SMILESCC(=O)c1cccc(OCCCCN)c1C(C)=O.CCC1CCC(=O)NC1=O
InChIInChI=1S/C14H19NO3.C7H11NO2/c1-10(16)12-6-5-7-13(14(12)11(2)17)18-9-4-3-8-15;1-2-5-3-4-6(9)8-7(5)10/h5-7H,3-4,8-9,15H2,1-2H3;5H,2-4H2,1H3,(H,8,9,10)
InChIKeyZISGHRZEDYBNBL-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.66
Rot. Bonds8

About 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione

1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione (PubChem CID 156886515) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione
PubChem CID156886515
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione
SMILESCC(=O)c1cccc(OCCCCN)c1C(C)=O.CCC1CCC(=O)NC1=O
InChIInChI=1S/C14H19NO3.C7H11NO2/c1-10(16)12-6-5-7-13(14(12)11(2)17)18-9-4-3-8-15;1-2-5-3-4-6(9)8-7(5)10/h5-7H,3-4,8-9,15H2,1-2H3;5H,2-4H2,1H3,(H,8,9,10)
InChIKeyZISGHRZEDYBNBL-UHFFFAOYSA-N
XLogP2.66
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione?
The IUPAC name of 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione (CID 156886515) is 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione.
What is the SMILES notation for 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione?
The canonical SMILES for 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione is CC(=O)c1cccc(OCCCCN)c1C(C)=O.CCC1CCC(=O)NC1=O.
What is the InChIKey of 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione?
The InChIKey is ZISGHRZEDYBNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.C7H11NO2/c1-10(16)12-6-5-7-13(14(12)11(2)17)18-9-4-3-8-15;1-2-5-3-4-6(9)8-7(5)10/h5-7H,3-4,8-9,15H2,1-2H3;5H,2-4H2,1H3,(H,8,9,10).
What are the key properties of 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione?
1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione has a molecular weight of 390.48 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-acetyl-3-(4-aminobutoxy)phenyl]ethanone;3-ethylpiperidine-2,6-dione is sourced from PubChem (CID 156886515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).