1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone

C21H25NO4 — CID 22389546

IUPAC1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone
SMILESCC1(C)OCc2cc(C(=O)CNC(CO)Cc3ccccc3)ccc2O1
InChIInChI=1S/C21H25NO4/c1-21(2)25-14-17-11-16(8-9-20(17)26-21)19(24)12-22-18(13-23)10-15-6-4-3-5-7-15/h3-9,11,18,22-23H,10,12-14H2,1-2H3
InChIKeyYEIRHHJSMFJNQI-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.71
Rot. Bonds7

About 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone

1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone (PubChem CID 22389546) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone
PubChem CID22389546
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone
SMILESCC1(C)OCc2cc(C(=O)CNC(CO)Cc3ccccc3)ccc2O1
InChIInChI=1S/C21H25NO4/c1-21(2)25-14-17-11-16(8-9-20(17)26-21)19(24)12-22-18(13-23)10-15-6-4-3-5-7-15/h3-9,11,18,22-23H,10,12-14H2,1-2H3
InChIKeyYEIRHHJSMFJNQI-UHFFFAOYSA-N
XLogP2.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone with MolForge

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Related Compounds

1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[methyl(1-phenylethyl)amino]ethanone
CID 140709033
(3S)-3-amino-4-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)butan-2-one
CID 159367838
2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-N-methyl-N-propan-2-ylacetamide
CID 63261635
(2R)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxy-N-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]acetamide
CID 139886513
3-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91976836
2-(butan-2-ylamino)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 63261541
(1R)-2-[benzyl-[(1S)-1-phenylethyl]amino]-1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)ethanol
CID 174726660
1-phenyl-2-(1-phenylpropan-2-ylamino)ethanone;hydrochloride
CID 12910708
4-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103251242
1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-2-phenylethanone
CID 3468963
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 62325780
(2R)-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-3-phenylpropan-1-ol
CID 104922890

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone?
The IUPAC name of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone (CID 22389546) is 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone.
What is the SMILES notation for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone?
The canonical SMILES for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone is CC1(C)OCc2cc(C(=O)CNC(CO)Cc3ccccc3)ccc2O1.
What is the InChIKey of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone?
The InChIKey is YEIRHHJSMFJNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2)25-14-17-11-16(8-9-20(17)26-21)19(24)12-22-18(13-23)10-15-6-4-3-5-7-15/h3-9,11,18,22-23H,10,12-14H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone?
1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone has a molecular weight of 355.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethanone is sourced from PubChem (CID 22389546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).