[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C20H21NO5 — CID 55317712

IUPAC[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2O1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H21NO5/c1-14(19(22)21(2)12-15-8-4-3-5-9-15)25-20(23)18-13-24-16-10-6-7-11-17(16)26-18/h3-11,14,18H,12-13H2,1-2H3
InChIKeyQHXUPBDFYSAHCX-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.42
Rot. Bonds5

About [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 55317712) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID55317712
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCC(OC(=O)C1COc2ccccc2O1)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C20H21NO5/c1-14(19(22)21(2)12-15-8-4-3-5-9-15)25-20(23)18-13-24-16-10-6-7-11-17(16)26-18/h3-11,14,18H,12-13H2,1-2H3
InChIKeyQHXUPBDFYSAHCX-UHFFFAOYSA-N
XLogP2.42
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861742
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55525771
N-benzyl-2-methoxy-N-methylpropanamide
CID 112685507
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407096
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 55324218
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861886
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
(3S)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2715568
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768

Frequently Asked Questions

What is the IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 55317712) is [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is CC(OC(=O)C1COc2ccccc2O1)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is QHXUPBDFYSAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-14(19(22)21(2)12-15-8-4-3-5-9-15)25-20(23)18-13-24-16-10-6-7-11-17(16)26-18/h3-11,14,18H,12-13H2,1-2H3.
What are the key properties of [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 55317712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).