N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide

C21H25NO4 — CID 110314174

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)NCCCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25NO4/c23-21(11-13-24-18-7-2-1-3-8-18)22-12-5-4-6-17-9-10-19-20(16-17)26-15-14-25-19/h1-3,7-10,16H,4-6,11-15H2,(H,22,23)
InChIKeyHLUACAXRFHVXKQ-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.37
Rot. Bonds9

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide (PubChem CID 110314174) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide
PubChem CID110314174
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide
SMILESO=C(CCOc1ccccc1)NCCCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H25NO4/c23-21(11-13-24-18-7-2-1-3-8-18)22-12-5-4-6-17-9-10-19-20(16-17)26-15-14-25-19/h1-3,7-10,16H,4-6,11-15H2,(H,22,23)
InChIKeyHLUACAXRFHVXKQ-UHFFFAOYSA-N
XLogP3.37
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.37
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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-phenoxyethyl)acetamide
CID 26903201
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
3-(3-bromophenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 9170692
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenoxypropanamide
CID 110792383
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121428
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-(furan-2-yl)propanamide
CID 110312236
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-4-oxo-4-pyridin-3-ylbutanamide
CID 110633693
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-(dimethylamino)-2-phenylacetamide
CID 110633667
2-(4-benzoylphenoxy)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 7761229
4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-4-oxobutanoic acid
CID 9152135
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 31950054

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide (CID 110314174) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide is O=C(CCOc1ccccc1)NCCCCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide?
The InChIKey is HLUACAXRFHVXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c23-21(11-13-24-18-7-2-1-3-8-18)22-12-5-4-6-17-9-10-19-20(16-17)26-15-14-25-19/h1-3,7-10,16H,4-6,11-15H2,(H,22,23).
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide has a molecular weight of 355.43 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-3-phenoxypropanamide is sourced from PubChem (CID 110314174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).