3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide

C17H16INO3 — CID 17488745

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(I)cc1
InChIInChI=1S/C17H16INO3/c18-13-3-5-14(6-4-13)19-17(20)8-2-12-1-7-15-16(11-12)22-10-9-21-15/h1,3-7,11H,2,8-10H2,(H,19,20)
InChIKeyZYXUGSFYTBYQLB-UHFFFAOYSA-N
MW409.22 g/mol
LogP3.63
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide (PubChem CID 17488745) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
PubChem CID17488745
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(I)cc1
InChIInChI=1S/C17H16INO3/c18-13-3-5-14(6-4-13)19-17(20)8-2-12-1-7-15-16(11-12)22-10-9-21-15/h1,3-7,11H,2,8-10H2,(H,19,20)
InChIKeyZYXUGSFYTBYQLB-UHFFFAOYSA-N
XLogP3.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554821
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)propanamide
CID 41451970
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 86944069
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]propanamide
CID 24677174
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxyphenyl)propanamide
CID 71192997
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
N-[4-[3-(1,3-benzodioxol-5-yl)propanoylamino]phenyl]-2,2-dimethylpropanamide
CID 24641729
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
3-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)propanamide
CID 18121776
4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoylamino]-N-[(2-fluorophenyl)methyl]benzamide
CID 112836155
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-yl)hexanediamide
CID 2930949
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propan-2-ylpropanamide
CID 18121372

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide (CID 17488745) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide is O=C(CCc1ccc2c(c1)OCCO2)Nc1ccc(I)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide?
The InChIKey is ZYXUGSFYTBYQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO3/c18-13-3-5-14(6-4-13)19-17(20)8-2-12-1-7-15-16(11-12)22-10-9-21-15/h1,3-7,11H,2,8-10H2,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide has a molecular weight of 409.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-iodophenyl)propanamide is sourced from PubChem (CID 17488745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).