2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C20H25N3O5 — CID 108536789

IUPAC2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCOCCC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H25N3O5/c1-28-14-8-18(25)22-12-10-21(11-13-22)17(24)7-4-9-23-19(26)15-5-2-3-6-16(15)20(23)27/h2-3,5-6H,4,7-14H2,1H3
InChIKeyRGZDGSGOLCMYHL-UHFFFAOYSA-N
MW387.44 g/mol
LogP0.77
Rot. Bonds7

About 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 108536789) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID108536789
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCOCCC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H25N3O5/c1-28-14-8-18(25)22-12-10-21(11-13-22)17(24)7-4-9-23-19(26)15-5-2-3-6-16(15)20(23)27/h2-3,5-6H,4,7-14H2,1H3
InChIKeyRGZDGSGOLCMYHL-UHFFFAOYSA-N
XLogP0.77
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
2-[4-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 108536789) is 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is COCCC(=O)N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is RGZDGSGOLCMYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-28-14-8-18(25)22-12-10-21(11-13-22)17(24)7-4-9-23-19(26)15-5-2-3-6-16(15)20(23)27/h2-3,5-6H,4,7-14H2,1H3.
What are the key properties of 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 387.44 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 108536789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).