6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione

C16H22FN3O2 — CID 73319651

IUPAC6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
SMILESNCCCCC1CNC(=O)C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C16H22FN3O2/c17-13-5-3-4-12(10-13)7-9-20-14(6-1-2-8-18)11-19-15(21)16(20)22/h3-5,10,14H,1-2,6-9,11,18H2,(H,19,21)
InChIKeyAOHDVPPKHMBOEK-UHFFFAOYSA-N
MW307.37 g/mol
LogP0.82
Rot. Bonds7

About 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione

6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione (PubChem CID 73319651) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
PubChem CID73319651
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Name6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
SMILESNCCCCC1CNC(=O)C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C16H22FN3O2/c17-13-5-3-4-12(10-13)7-9-20-14(6-1-2-8-18)11-19-15(21)16(20)22/h3-5,10,14H,1-2,6-9,11,18H2,(H,19,21)
InChIKeyAOHDVPPKHMBOEK-UHFFFAOYSA-N
XLogP0.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-6-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
CID 73319655
6-(3-fluorophenyl)hexan-1-amine
CID 95437731
1-[2-(3-fluorophenyl)ethyl]-3,3-dimethylpiperazine-2,5-dione
CID 64961037
1-[4-[(2R)-1-benzyl-5,6-dioxopiperazin-2-yl]butyl]-4-[2-(4-hydroxyphenyl)ethyl]piperazine-2,3-dione
CID 53301819
(5S)-4-[2-(4-hydroxyphenyl)ethyl]-1-[4-[(2S)-1-[2-(4-hydroxyphenyl)ethyl]-5,6-dioxopiperazin-2-yl]butyl]-5-(2-methylpropyl)piperazine-2,3-dione
CID 53300331
4-[2-(3-fluorophenyl)ethyl]piperazine-2,6-dione
CID 63789963
(3aS,7aS)-2-[3-(3-fluorophenyl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98572846
1-[2-(3-fluorophenyl)ethyl]-3,6-dimethylpiperazine-2,5-dione
CID 64960861
2-(3-fluorophenyl)ethanamine;undecan-1-amine
CID 158185766
7-benzyl-1-[2-(4-fluorophenyl)ethyl]-1,3,5-triazepane-2,4-dione
CID 101155743
(3S)-3-[2-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-pyrrol-5-amine
CID 141332966
7-[2-(3-fluorophenyl)ethyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115946884

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
The IUPAC name of 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione (CID 73319651) is 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione.
What is the SMILES notation for 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
The canonical SMILES for 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione is NCCCCC1CNC(=O)C(=O)N1CCc1cccc(F)c1.
What is the InChIKey of 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
The InChIKey is AOHDVPPKHMBOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c17-13-5-3-4-12(10-13)7-9-20-14(6-1-2-8-18)11-19-15(21)16(20)22/h3-5,10,14H,1-2,6-9,11,18H2,(H,19,21).
What are the key properties of 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione has a molecular weight of 307.37 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutyl)-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione is sourced from PubChem (CID 73319651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).