2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide

C20H27N4O4+ — CID 9021784

IUPAC2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[NH+]1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H26N4O4/c1-21(2)18(26)14-22-10-12-23(13-11-22)17(25)8-5-9-24-19(27)15-6-3-4-7-16(15)20(24)28/h3-4,6-7H,5,8-14H2,1-2H3/p+1
InChIKeyGFCWPNAZWHAZQV-UHFFFAOYSA-O
MW387.46 g/mol
LogP-1.12
Rot. Bonds6

About 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide

2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide (PubChem CID 9021784) has the molecular formula C20H27N4O4+ and a molecular weight of 387.46 g/mol. Its IUPAC name is 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
PubChem CID9021784
Molecular FormulaC20H27N4O4+
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[NH+]1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H26N4O4/c1-21(2)18(26)14-22-10-12-23(13-11-22)17(25)8-5-9-24-19(27)15-6-3-4-7-16(15)20(24)28/h3-4,6-7H,5,8-14H2,1-2H3/p+1
InChIKeyGFCWPNAZWHAZQV-UHFFFAOYSA-O
XLogP-1.12
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-benzylpiperazin-4-ium-1-yl)-4-oxobutyl]isoindole-1,3-dione chloride
CID 44657834
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
2-(6-morpholin-4-yl-6-oxohexyl)isoindole-1,3-dione
CID 3620620
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide (CID 9021784) is 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[NH+]1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
The InChIKey is GFCWPNAZWHAZQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O4/c1-21(2)18(26)14-22-10-12-23(13-11-22)17(25)8-5-9-24-19(27)15-6-3-4-7-16(15)20(24)28/h3-4,6-7H,5,8-14H2,1-2H3/p+1.
What are the key properties of 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide?
2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide has a molecular weight of 387.46 g/mol, XLogP of -1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazin-1-ium-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 9021784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).