2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione

C17H21N3O3 — CID 29230770

IUPAC2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C17H21N3O3/c1-13(21)19-11-9-18(10-12-19)7-4-8-20-16(22)14-5-2-3-6-15(14)17(20)23/h2-3,5-6H,4,7-12H2,1H3
InChIKeyNBAFWNRLGGNQNB-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.84
Rot. Bonds4

About 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione

2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione (PubChem CID 29230770) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
PubChem CID29230770
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C17H21N3O3/c1-13(21)19-11-9-18(10-12-19)7-4-8-20-16(22)14-5-2-3-6-15(14)17(20)23/h2-3,5-6H,4,7-12H2,1H3
InChIKeyNBAFWNRLGGNQNB-UHFFFAOYSA-N
XLogP0.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
CID 162054424
4-[3-(1,3-dioxoisoindol-2-yl)propyl]-N-ethylpiperazine-1-carboxamide
CID 86912387
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
2-[3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]propyl]isoindole-1,3-dione
CID 103734065
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
tert-butyl 4-[[4-[3-(1,3-dioxoisoindol-2-yl)propyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171070828
2-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione (CID 29230770) is 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione is CC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is NBAFWNRLGGNQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-13(21)19-11-9-18(10-12-19)7-4-8-20-16(22)14-5-2-3-6-15(14)17(20)23/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione?
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 29230770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).