N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide

C22H27NO4 — CID 134052781

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
SMILESCC(C)C(NC(=O)CCCOc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO4/c1-16(2)22(17-10-11-19-20(15-17)27-14-13-26-19)23-21(24)9-6-12-25-18-7-4-3-5-8-18/h3-5,7-8,10-11,15-16,22H,6,9,12-14H2,1-2H3,(H,23,24)
InChIKeyCPWOMXGJGIBWQY-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.13
Rot. Bonds8

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

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide (PubChem CID 134052781) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
PubChem CID134052781
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
SMILESCC(C)C(NC(=O)CCCOc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C22H27NO4/c1-16(2)22(17-10-11-19-20(15-17)27-14-13-26-19)23-21(24)9-6-12-25-18-7-4-3-5-8-18/h3-5,7-8,10-11,15-16,22H,6,9,12-14H2,1-2H3,(H,23,24)
InChIKeyCPWOMXGJGIBWQY-UHFFFAOYSA-N
XLogP4.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.13
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

N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2-methylphenoxy)propanamide
CID 9258039
2-(3-chlorophenoxy)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9013167
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-phenoxyacetamide
CID 92540665
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(2,5-dimethylphenoxy)propanamide
CID 7669743
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
methyl 4-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethoxy]benzoate
CID 9019591
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(phenylcarbamoylamino)acetamide
CID 42929381
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 9258214
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2,6-dimethylphenoxy)acetamide
CID 18198354
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 9258530

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide (CID 134052781) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide is CC(C)C(NC(=O)CCCOc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide?
The InChIKey is CPWOMXGJGIBWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-16(2)22(17-10-11-19-20(15-17)27-14-13-26-19)23-21(24)9-6-12-25-18-7-4-3-5-8-18/h3-5,7-8,10-11,15-16,22H,6,9,12-14H2,1-2H3,(H,23,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide has a molecular weight of 369.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide is sourced from PubChem (CID 134052781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).