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

C23H25N3O4 — CID 10621389

IUPAC2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O
InChIInChI=1S/C23H25N3O4/c1-16-5-6-17-18(15-16)23(28)26(22(17)27)12-9-24-7-10-25(11-8-24)19-3-2-4-20-21(19)30-14-13-29-20/h2-6,15H,7-14H2,1H3
InChIKeyGMOXKGDOIHHIPZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.18
Rot. Bonds4

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

2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione (PubChem CID 10621389) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione
PubChem CID10621389
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O
InChIInChI=1S/C23H25N3O4/c1-16-5-6-17-18(15-16)23(28)26(22(17)27)12-9-24-7-10-25(11-8-24)19-3-2-4-20-21(19)30-14-13-29-20/h2-6,15H,7-14H2,1H3
InChIKeyGMOXKGDOIHHIPZ-UHFFFAOYSA-N
XLogP2.18
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
Nan 190
CID 4431
2-[4-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 10047814
2-[4-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 10344103
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 10430183
5-fluoro-2-[4-methoxy-3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-7-(trifluoromethyl)-3H-isoindol-1-one
CID 11305844
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
CID 25267014
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2,6-dimethyl-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 44336170
2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2H-benzo[e]isoindole-1,3-dione
CID 44431180
8-fluoro-2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)-2H-benzo[e]isoindole-1,3-dione
CID 44431184
4-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl]-1-phenyl-butan-1-one; hydrochloride
CID 10474089

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione (CID 10621389) is 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CCN1CCN(c3cccc4c3OCCO4)CC1)C2=O.
What is the InChIKey of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione?
The InChIKey is GMOXKGDOIHHIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-5-6-17-18(15-16)23(28)26(22(17)27)12-9-24-7-10-25(11-8-24)19-3-2-4-20-21(19)30-14-13-29-20/h2-6,15H,7-14H2,1H3.
What are the key properties of 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione?
2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione has a molecular weight of 407.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-methylisoindole-1,3-dione is sourced from PubChem (CID 10621389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).