3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

C19H20N2O3 — CID 155273037

IUPAC3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESNc1ccc2c(c1)CN(CCC(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C19H20N2O3/c20-16-3-1-14-11-21(12-15(14)9-16)6-5-17(22)13-2-4-18-19(10-13)24-8-7-23-18/h1-4,9-10H,5-8,11-12,20H2
InChIKeyBVYDDHJNFVBTIT-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.63
Rot. Bonds4

About 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one

3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (PubChem CID 155273037) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
PubChem CID155273037
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
SMILESNc1ccc2c(c1)CN(CCC(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C19H20N2O3/c20-16-3-1-14-11-21(12-15(14)9-16)6-5-17(22)13-2-4-18-19(10-13)24-8-7-23-18/h1-4,9-10H,5-8,11-12,20H2
InChIKeyBVYDDHJNFVBTIT-UHFFFAOYSA-N
XLogP2.63
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 731793
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydroindol-1-yl)propan-1-one;hydrochloride
CID 6603016
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 155273026
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1H-isoindol-2-ium-2-yl)propan-1-one
CID 3553494
1-(1,3-benzoxathiol-6-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 163204392
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-2,3-dihydroquinolin-4-one
CID 155282498
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methyl-4-phenylpyrrolidin-1-yl)propan-1-one
CID 3843306
1-(1,3-benzodioxol-5-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one;1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dihydroisoindol-2-yl)ethanone;2,3-dihydro-1,4-benzodioxin-6-yl(1,3-dihydroisoindol-2-yl)methanone;1-(2,3-dihydro-1-benzofuran-5-yl)-3-(1,3-dihydroisoindol-2-yl)propan-1-one;6-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-2,3-dihydrochromen-4-one
CID 164955476
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The IUPAC name of 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one (CID 155273037) is 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one.
What is the SMILES notation for 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The canonical SMILES for 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is Nc1ccc2c(c1)CN(CCC(=O)c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
The InChIKey is BVYDDHJNFVBTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c20-16-3-1-14-11-21(12-15(14)9-16)6-5-17(22)13-2-4-18-19(10-13)24-8-7-23-18/h1-4,9-10H,5-8,11-12,20H2.
What are the key properties of 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one?
3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one has a molecular weight of 324.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-1,3-dihydroisoindol-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one is sourced from PubChem (CID 155273037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).