2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

C24H26BrN3O4 — CID 19375652

IUPAC2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cc(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C24H26BrN3O4/c25-17-15-20(22-21(16-17)31-13-14-32-22)27-11-9-26(10-12-27)7-3-4-8-28-23(29)18-5-1-2-6-19(18)24(28)30/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyGECZIPWUSKDRIS-UHFFFAOYSA-N
MW500.39 g/mol
LogP3.42
Rot. Bonds6

About 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 19375652) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID19375652
Molecular FormulaC24H26BrN3O4
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Name2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cc(Br)cc3c2OCCO3)CC1
InChIInChI=1S/C24H26BrN3O4/c25-17-15-20(22-21(16-17)31-13-14-32-22)27-11-9-26(10-12-27)7-3-4-8-28-23(29)18-5-1-2-6-19(18)24(28)30/h1-2,5-6,15-16H,3-4,7-14H2
InChIKeyGECZIPWUSKDRIS-UHFFFAOYSA-N
XLogP3.42
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 19375652) is 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cc(Br)cc3c2OCCO3)CC1.
What is the InChIKey of 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is GECZIPWUSKDRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c25-17-15-20(22-21(16-17)31-13-14-32-22)27-11-9-26(10-12-27)7-3-4-8-28-23(29)18-5-1-2-6-19(18)24(28)30/h1-2,5-6,15-16H,3-4,7-14H2.
What are the key properties of 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 500.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(7-bromo-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 19375652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).