3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide

C23H22N2O5 — CID 142079523

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide
SMILESNC(=O)CC(c1ccc2c(c1)OCCO2)N1C(=O)c2ccc3c(c2C1=O)CCCC3
InChIInChI=1S/C23H22N2O5/c24-20(26)12-17(14-6-8-18-19(11-14)30-10-9-29-18)25-22(27)16-7-5-13-3-1-2-4-15(13)21(16)23(25)28/h5-8,11,17H,1-4,9-10,12H2,(H2,24,26)
InChIKeyZRRQJRYKYVHSJF-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.55
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide (PubChem CID 142079523) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide
PubChem CID142079523
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide
SMILESNC(=O)CC(c1ccc2c(c1)OCCO2)N1C(=O)c2ccc3c(c2C1=O)CCCC3
InChIInChI=1S/C23H22N2O5/c24-20(26)12-17(14-6-8-18-19(11-14)30-10-9-29-18)25-22(27)16-7-5-13-3-1-2-4-15(13)21(16)23(25)28/h5-8,11,17H,1-4,9-10,12H2,(H2,24,26)
InChIKeyZRRQJRYKYVHSJF-UHFFFAOYSA-N
XLogP2.55
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-imidazol-1-ylpropanamide
CID 17461417
3-amino-5-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylsulfonylethyl]thieno[3,4-c]pyrrole-4,6-dione
CID 137355462
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 8012716
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanamide
CID 65233622
2,3-dihydro-1,4-benzodioxin-6-yl(2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 43119103
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroxypropanamide
CID 171868354
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylethanol
CID 82091216
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
CID 133185949
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 26515849

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide (CID 142079523) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide is NC(=O)CC(c1ccc2c(c1)OCCO2)N1C(=O)c2ccc3c(c2C1=O)CCCC3.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide?
The InChIKey is ZRRQJRYKYVHSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c24-20(26)12-17(14-6-8-18-19(11-14)30-10-9-29-18)25-22(27)16-7-5-13-3-1-2-4-15(13)21(16)23(25)28/h5-8,11,17H,1-4,9-10,12H2,(H2,24,26).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide has a molecular weight of 406.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1,3-dioxo-6,7,8,9-tetrahydrobenzo[e]isoindol-2-yl)propanamide is sourced from PubChem (CID 142079523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).