6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

C24H29N3O3 — CID 25069122

IUPAC6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COC5)CC3)cc21
InChIInChI=1S/C24H29N3O3/c28-24-21-14-20(7-6-18(21)15-25-24)30-13-2-1-8-26-9-11-27(12-10-26)23-5-3-4-19-16-29-17-22(19)23/h3-7,14H,1-2,8-13,15-17H2,(H,25,28)
InChIKeyZYZZJOLJNNFBHS-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.94
Rot. Bonds7

About 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069122) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069122
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COC5)CC3)cc21
InChIInChI=1S/C24H29N3O3/c28-24-21-14-20(7-6-18(21)15-25-24)30-13-2-1-8-26-9-11-27(12-10-26)23-5-3-4-19-16-29-17-22(19)23/h3-7,14H,1-2,8-13,15-17H2,(H,25,28)
InChIKeyZYZZJOLJNNFBHS-UHFFFAOYSA-N
XLogP2.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (CID 25069122) is 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCCN3CCN(c4cccc5c4COC5)CC3)cc21.
What is the InChIKey of 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is ZYZZJOLJNNFBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-24-21-14-20(7-6-18(21)15-25-24)30-13-2-1-8-26-9-11-27(12-10-26)23-5-3-4-19-16-29-17-22(19)23/h3-7,14H,1-2,8-13,15-17H2,(H,25,28).
What are the key properties of 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 407.51 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1,3-dihydro-2-benzofuran-4-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).