3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide

C21H25NO4 — CID 31948625

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C21H25NO4/c1-15-3-6-18(16(2)13-15)24-10-9-22-21(23)8-5-17-4-7-19-20(14-17)26-12-11-25-19/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,22,23)
InChIKeyXZKPCWZLWWGGRQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.20
Rot. Bonds7

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide (PubChem CID 31948625) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide
PubChem CID31948625
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2ccc3c(c2)OCCO3)c(C)c1
InChIInChI=1S/C21H25NO4/c1-15-3-6-18(16(2)13-15)24-10-9-22-21(23)8-5-17-4-7-19-20(14-17)26-12-11-25-19/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,22,23)
InChIKeyXZKPCWZLWWGGRQ-UHFFFAOYSA-N
XLogP3.20
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121428
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 8960798
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]propanamide
CID 30542602
N-[2-(2,4-dimethylphenoxy)ethyl]-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 41262125
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethylphenyl)propanamide
CID 18129704
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 16596155
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]propanamide
CID 99132998
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,4-dimethylbenzamide
CID 17397216
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methyl-2-pyridinyl)propanamide
CID 9453893

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide (CID 31948625) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)CCc2ccc3c(c2)OCCO3)c(C)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide?
The InChIKey is XZKPCWZLWWGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15-3-6-18(16(2)13-15)24-10-9-22-21(23)8-5-17-4-7-19-20(14-17)26-12-11-25-19/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,22,23).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide has a molecular weight of 355.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2,4-dimethylphenoxy)ethyl]propanamide is sourced from PubChem (CID 31948625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).