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

C24H23Cl2N3O4 — CID 55556726

IUPAC2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)cc2C1=O
InChIInChI=1S/C24H23Cl2N3O4/c1-2-3-6-29-23(32)19-5-4-15(13-20(19)24(29)33)21(30)27-7-9-28(10-8-27)22(31)16-11-17(25)14-18(26)12-16/h4-5,11-14H,2-3,6-10H2,1H3
InChIKeyJKMMBFDWMJQOKD-UHFFFAOYSA-N
MW488.37 g/mol
LogP3.99
Rot. Bonds5

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

2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione (PubChem CID 55556726) has the molecular formula C24H23Cl2N3O4 and a molecular weight of 488.37 g/mol. Its IUPAC name is 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
PubChem CID55556726
Molecular FormulaC24H23Cl2N3O4
Molecular Weight488.37 g/mol
Exact Mass487.11
IUPAC Name2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)cc2C1=O
InChIInChI=1S/C24H23Cl2N3O4/c1-2-3-6-29-23(32)19-5-4-15(13-20(19)24(29)33)21(30)27-7-9-28(10-8-27)22(31)16-11-17(25)14-18(26)12-16/h4-5,11-14H,2-3,6-10H2,1H3
InChIKeyJKMMBFDWMJQOKD-UHFFFAOYSA-N
XLogP3.99
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.37
LogP ≤ 53.99
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-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 37016544
2-butyl-5-[4-(3-methylbutyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55848519
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
2-butyl-N-(3,5-dichlorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 3900197
2-butyl-5-[4-(ethylaminomethyl)piperidine-1-carbonyl]isoindole-1,3-dione;hydrochloride
CID 119647488
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
5-[4-(2,2-dichloroacetyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108568345
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
5-[4-(3-methoxypropanoyl)piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 108535080

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione (CID 55556726) is 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione is CCCCN1C(=O)c2ccc(C(=O)N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)cc2C1=O.
What is the InChIKey of 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is JKMMBFDWMJQOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O4/c1-2-3-6-29-23(32)19-5-4-15(13-20(19)24(29)33)21(30)27-7-9-28(10-8-27)22(31)16-11-17(25)14-18(26)12-16/h4-5,11-14H,2-3,6-10H2,1H3.
What are the key properties of 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione?
2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 488.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 55556726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).