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

C24H27N3O4 — CID 10047814

IUPAC2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C24H27N3O4/c28-23-18-6-1-2-7-19(18)24(29)27(23)11-4-3-10-25-12-14-26(15-13-25)20-8-5-9-21-22(20)31-17-16-30-21/h1-2,5-9H,3-4,10-17H2
InChIKeyMNGOGZQMMAJHCK-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.66
Rot. Bonds6

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

2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 10047814) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID10047814
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C24H27N3O4/c28-23-18-6-1-2-7-19(18)24(29)27(23)11-4-3-10-25-12-14-26(15-13-25)20-8-5-9-21-22(20)31-17-16-30-21/h1-2,5-9H,3-4,10-17H2
InChIKeyMNGOGZQMMAJHCK-UHFFFAOYSA-N
XLogP2.66
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.66
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-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 10047814) is 2-[4-[4-(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-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is MNGOGZQMMAJHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c28-23-18-6-1-2-7-19(18)24(29)27(23)11-4-3-10-25-12-14-26(15-13-25)20-8-5-9-21-22(20)31-17-16-30-21/h1-2,5-9H,3-4,10-17H2.
What are the key properties of 2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 421.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 10047814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).