N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide

C21H23NO4 — CID 55951268

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
SMILESCCC(NC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO4/c1-2-17(16-8-10-19-20(14-16)26-13-12-25-19)22-21(24)11-9-18(23)15-6-4-3-5-7-15/h3-8,10,14,17H,2,9,11-13H2,1H3,(H,22,24)
InChIKeyOINVPNBEJWKFRS-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.69
Rot. Bonds7

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide (PubChem CID 55951268) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
PubChem CID55951268
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide
SMILESCCC(NC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H23NO4/c1-2-17(16-8-10-19-20(14-16)26-13-12-25-19)22-21(24)11-9-18(23)15-6-4-3-5-7-15/h3-8,10,14,17H,2,9,11-13H2,1H3,(H,22,24)
InChIKeyOINVPNBEJWKFRS-UHFFFAOYSA-N
XLogP3.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]butanamide
CID 119299788
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2,2-diphenylacetamide
CID 60538414
4-oxo-4-phenyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 108795925
2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]-2-oxoacetic acid
CID 99784112
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 93070562
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 55946252
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 60538539
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]-5-oxo-5-phenylpentanamide
CID 25262253
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
4-acetamido-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]benzamide
CID 60538347
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propyl]-3-phenylprop-2-enamide
CID 71843424
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 51966629

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide (CID 55951268) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide is CCC(NC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide?
The InChIKey is OINVPNBEJWKFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-2-17(16-8-10-19-20(14-16)26-13-12-25-19)22-21(24)11-9-18(23)15-6-4-3-5-7-15/h3-8,10,14,17H,2,9,11-13H2,1H3,(H,22,24).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-4-phenylbutanamide has a molecular weight of 353.42 g/mol, XLogP of 3.69, 7 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)propyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 55951268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).