2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

C22H22N2O5 — CID 17473468

IUPAC2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCC3COc4ccccc4O3)cc2C1=O
InChIInChI=1S/C22H22N2O5/c1-2-3-10-24-21(26)16-9-8-14(11-17(16)22(24)27)20(25)23-12-15-13-28-18-6-4-5-7-19(18)29-15/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,23,25)
InChIKeyDCOAXNKLKJVCFE-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.65
Rot. Bonds6

About 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 17473468) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID17473468
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCC3COc4ccccc4O3)cc2C1=O
InChIInChI=1S/C22H22N2O5/c1-2-3-10-24-21(26)16-9-8-14(11-17(16)22(24)27)20(25)23-12-15-13-28-18-6-4-5-7-19(18)29-15/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,23,25)
InChIKeyDCOAXNKLKJVCFE-UHFFFAOYSA-N
XLogP2.65
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.65
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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-diethoxybenzamide
CID 8872749
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
1-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-oxopyridazine-3-carboxamide
CID 51154813
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,5-trioxo-3-propylimidazolidin-1-yl)acetamide
CID 9379896
2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 845157
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86937944
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (CID 17473468) is 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCC3COc4ccccc4O3)cc2C1=O.
What is the InChIKey of 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is DCOAXNKLKJVCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-3-10-24-21(26)16-9-8-14(11-17(16)22(24)27)20(25)23-12-15-13-28-18-6-4-5-7-19(18)29-15/h4-9,11,15H,2-3,10,12-13H2,1H3,(H,23,25).
What are the key properties of 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 17473468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).