1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone

C20H23NO5 — CID 32677304

IUPAC1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@H](O)CN(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H23NO5/c1-14(22)16-4-3-5-18(9-16)24-12-17(23)11-21(2)10-15-6-7-19-20(8-15)26-13-25-19/h3-9,17,23H,10-13H2,1-2H3/t17-/m1/s1
InChIKeyDSCLJCBYZVXYPT-QGZVFWFLSA-N
MW357.41 g/mol
LogP2.49
Rot. Bonds8

About 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone

1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone (PubChem CID 32677304) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
PubChem CID32677304
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone
SMILESCC(=O)c1cccc(OC[C@H](O)CN(C)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H23NO5/c1-14(22)16-4-3-5-18(9-16)24-12-17(23)11-21(2)10-15-6-7-19-20(8-15)26-13-25-19/h3-9,17,23H,10-13H2,1-2H3/t17-/m1/s1
InChIKeyDSCLJCBYZVXYPT-QGZVFWFLSA-N
XLogP2.49
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone with MolForge

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Related Compounds

1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-phenoxypropan-2-ol
CID 78805399
1-[3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 4832202
2-(3-acetylphenoxy)-N-(1,3-benzodioxol-5-ylmethyl)-N-methylacetamide
CID 32544144
1-[3-[(2R)-2-hydroxy-3-[methyl-[[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methyl]amino]propoxy]phenyl]ethanone
CID 35858343
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-(1,3-benzodioxol-5-ylmethyl)azanium
CID 6926886
methyl 3-[2-hydroxy-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propoxy]benzoate
CID 17477681
(2S)-1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124737593
ethyl 3-[3-[(3-cyanophenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 86931329
3-(1,3-benzodioxol-5-ylmethyl)-1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-1-propan-2-ylurea
CID 95783921
1-benzhydryloxy-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propan-2-ol
CID 42909807

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone?
The IUPAC name of 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone (CID 32677304) is 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone.
What is the SMILES notation for 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone?
The canonical SMILES for 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone is CC(=O)c1cccc(OC[C@H](O)CN(C)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone?
The InChIKey is DSCLJCBYZVXYPT-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23NO5/c1-14(22)16-4-3-5-18(9-16)24-12-17(23)11-21(2)10-15-6-7-19-20(8-15)26-13-25-19/h3-9,17,23H,10-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone?
1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone has a molecular weight of 357.41 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2R)-3-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-hydroxypropoxy]phenyl]ethanone is sourced from PubChem (CID 32677304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).