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

C22H27NO3 — CID 112837372

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide
SMILESCN(CCCCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO3/c1-23(14-6-5-9-18-7-3-2-4-8-18)22(24)13-11-19-10-12-20-21(17-19)26-16-15-25-20/h2-4,7-8,10,12,17H,5-6,9,11,13-16H2,1H3
InChIKeyKKRULVXCLUUBHD-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.87
Rot. Bonds8

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

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide (PubChem CID 112837372) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide
PubChem CID112837372
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide
SMILESCN(CCCCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO3/c1-23(14-6-5-9-18-7-3-2-4-8-18)22(24)13-11-19-10-12-20-21(17-19)26-16-15-25-20/h2-4,7-8,10,12,17H,5-6,9,11,13-16H2,1H3
InChIKeyKKRULVXCLUUBHD-UHFFFAOYSA-N
XLogP3.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-3-phenylpropanamide
CID 110752814
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
N-[2-(3-chlorophenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanamide
CID 112803756
N-(5-chloropentyl)-N-methyl-3-phenylpropanamide
CID 107205755
(2R)-N-[(2S)-butan-2-yl]-2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-(2-phenylethyl)amino]propanamide
CID 100638590
2-amino-N-methyl-N-(4-phenylbutyl)acetamide
CID 60946836
3-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-benzyl-N-methylpropanamide
CID 113133000
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 31950054
2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
CID 132709800
3-(1,3-benzodioxol-5-yl)-N-[(2-chlorophenyl)methyl]-N-methylpropanamide
CID 51276747
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]-2-(dimethylamino)-2-phenylacetamide
CID 110633667
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]acetic acid
CID 82382573

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide (CID 112837372) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide is CN(CCCCc1ccccc1)C(=O)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide?
The InChIKey is KKRULVXCLUUBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-23(14-6-5-9-18-7-3-2-4-8-18)22(24)13-11-19-10-12-20-21(17-19)26-16-15-25-20/h2-4,7-8,10,12,17H,5-6,9,11,13-16H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(4-phenylbutyl)propanamide has a molecular weight of 353.46 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 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-methyl-N-(4-phenylbutyl)propanamide is sourced from PubChem (CID 112837372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).