2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione

C22H31N3O3 — CID 55848519

IUPAC2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCN(CCC(C)C)CC3)cc2C1=O
InChIInChI=1S/C22H31N3O3/c1-4-5-9-25-21(27)18-7-6-17(15-19(18)22(25)28)20(26)24-13-11-23(12-14-24)10-8-16(2)3/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyTYKGXATZYXVHRX-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.89
Rot. Bonds7

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

2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 55848519) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID55848519
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCN(CCC(C)C)CC3)cc2C1=O
InChIInChI=1S/C22H31N3O3/c1-4-5-9-25-21(27)18-7-6-17(15-19(18)22(25)28)20(26)24-13-11-23(12-14-24)10-8-16(2)3/h6-7,15-16H,4-5,8-14H2,1-3H3
InChIKeyTYKGXATZYXVHRX-UHFFFAOYSA-N
XLogP2.89
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.89
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-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 112799563
2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55556726
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
2-butyl-5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
butyl 4-[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]piperazine-1-carboxylate
CID 108568251
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
5-[4-(2-chloropropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568354

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 55848519) is 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCN(CCC(C)C)CC3)cc2C1=O.
What is the InChIKey of 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is TYKGXATZYXVHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-4-5-9-25-21(27)18-7-6-17(15-19(18)22(25)28)20(26)24-13-11-23(12-14-24)10-8-16(2)3/h6-7,15-16H,4-5,8-14H2,1-3H3.
What are the key properties of 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 55848519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).