4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

C22H23Cl2N3O2 — CID 141080679

IUPAC4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc21
InChIInChI=1S/C22H23Cl2N3O2/c23-17-8-4-9-18(20(17)24)27-13-11-26(12-14-27)10-2-1-5-15-6-3-7-16-19(15)22(29)25-21(16)28/h3-4,6-9H,1-2,5,10-14H2,(H,25,28,29)
InChIKeyQHJGVLCQLMPPCB-UHFFFAOYSA-N
MW432.35 g/mol
LogP4.02
Rot. Bonds6

About 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 141080679) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID141080679
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc21
InChIInChI=1S/C22H23Cl2N3O2/c23-17-8-4-9-18(20(17)24)27-13-11-26(12-14-27)10-2-1-5-15-6-3-7-16-19(15)22(29)25-21(16)28/h3-4,6-9H,1-2,5,10-14H2,(H,25,28,29)
InChIKeyQHJGVLCQLMPPCB-UHFFFAOYSA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16752492
1-(2,3-dichlorophenyl)-4-hexylpiperazine
CID 155107965
4-(4-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylbutyl)isoindole-1,3-dione
CID 54443956
1-butyl-4-(2,3-dichlorophenyl)piperazine
CID 58358826
2-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-3-methylideneisoindol-1-one
CID 123755399
1'-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]spiro[1,3-dioxolane-2,2'-3H-indole]-4,5-dione
CID 139958738
4-(10-hydroxydecyl)isoindole-1,3-dione
CID 118982082
4-(3-hydroxypropyl)isoindole-1,3-dione
CID 18673592
2-[6-[4-(2-chlorophenyl)piperazin-1-yl]hexyl]isoindole-1,3-dione;hydrobromide
CID 24839637
N-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]acetamide
CID 59671452
6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]isoindol-1-one
CID 69164528
3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 50943497

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 141080679) is 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc21.
What is the InChIKey of 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is QHJGVLCQLMPPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c23-17-8-4-9-18(20(17)24)27-13-11-26(12-14-27)10-2-1-5-15-6-3-7-16-19(15)22(29)25-21(16)28/h3-4,6-9H,1-2,5,10-14H2,(H,25,28,29).
What are the key properties of 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 432.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 141080679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).