2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone

C26H40N6O4 — CID 162054424

IUPAC2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCN)CC1.CC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C17H21N3O3.C9H19N3O/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;1-9(13)12-7-5-11(6-8-12)4-2-3-10/h2-3,5-6H,4,7-12H2,1H3;2-8,10H2,1H3
InChIKeyYYZHNPXVNLJGOY-UHFFFAOYSA-N
MW500.64 g/mol
LogP0.34
Rot. Bonds7

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

2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone (PubChem CID 162054424) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
PubChem CID162054424
Molecular FormulaC26H40N6O4
Molecular Weight500.64 g/mol
Exact Mass500.31
IUPAC Name2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CCCN)CC1.CC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C17H21N3O3.C9H19N3O/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;1-9(13)12-7-5-11(6-8-12)4-2-3-10/h2-3,5-6H,4,7-12H2,1H3;2-8,10H2,1H3
InChIKeyYYZHNPXVNLJGOY-UHFFFAOYSA-N
XLogP0.34
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
CID 29230770
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-[9-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]nonyl]isoindole-1,3-dione
CID 127053246
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
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 43251243
acetic acid;2-[4-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 67833361
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone (CID 162054424) is 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone is CC(=O)N1CCN(CCCN)CC1.CC(=O)N1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone?
The InChIKey is YYZHNPXVNLJGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3.C9H19N3O/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;1-9(13)12-7-5-11(6-8-12)4-2-3-10/h2-3,5-6H,4,7-12H2,1H3;2-8,10H2,1H3.
What are the key properties of 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone?
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone has a molecular weight of 500.64 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione;1-[4-(3-aminopropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 162054424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).