5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

C23H31N3O4 — CID 108534951

IUPAC5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C23H31N3O4/c1-5-16(6-2)20(27)24-9-11-25(12-10-24)21(28)17-7-8-18-19(13-17)23(30)26(22(18)29)14-15(3)4/h7-8,13,15-16H,5-6,9-12,14H2,1-4H3
InChIKeyUKWTUYSULRIIGO-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.66
Rot. Bonds6

About 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione

5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (PubChem CID 108534951) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
PubChem CID108534951
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
SMILESCCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1
InChIInChI=1S/C23H31N3O4/c1-5-16(6-2)20(27)24-9-11-25(12-10-24)21(28)17-7-8-18-19(13-17)23(30)26(22(18)29)14-15(3)4/h7-8,13,15-16H,5-6,9-12,14H2,1-4H3
InChIKeyUKWTUYSULRIIGO-UHFFFAOYSA-N
XLogP2.66
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione with MolForge

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Related Compounds

5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
N,N-dimethyl-4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxamide
CID 108568252
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968
5-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108568248
5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544331
5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534962
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
5-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544705
N-[1-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]pyridine-4-carboxamide
CID 108556866
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1,3-dimethylbenzimidazol-2-one
CID 110801795
2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55848519

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione (CID 108534951) is 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is CCC(CC)C(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(CC(C)C)C3=O)CC1.
What is the InChIKey of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
The InChIKey is UKWTUYSULRIIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-5-16(6-2)20(27)24-9-11-25(12-10-24)21(28)17-7-8-18-19(13-17)23(30)26(22(18)29)14-15(3)4/h7-8,13,15-16H,5-6,9-12,14H2,1-4H3.
What are the key properties of 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione?
5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione has a molecular weight of 413.52 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione is sourced from PubChem (CID 108534951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).