[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C19H19NO5 — CID 42901766

IUPAC[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H19NO5/c1-12-6-5-7-14(10-12)20-18(21)13(2)24-19(22)17-11-23-15-8-3-4-9-16(15)25-17/h3-10,13,17H,11H2,1-2H3,(H,20,21)
InChIKeyQOPPHNZMERXLDY-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.71
Rot. Bonds4

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

[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 42901766) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID42901766
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESCc1cccc(NC(=O)C(C)OC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C19H19NO5/c1-12-6-5-7-14(10-12)20-18(21)13(2)24-19(22)17-11-23-15-8-3-4-9-16(15)25-17/h3-10,13,17H,11H2,1-2H3,(H,20,21)
InChIKeyQOPPHNZMERXLDY-UHFFFAOYSA-N
XLogP2.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406875
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9371608
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 42901768
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407049
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406871
[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 25490068
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2382637
[(2R)-1-methoxy-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 94774529
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2103898
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9407074
[(2S)-1-amino-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861815
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7459363

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 42901766) is [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is Cc1cccc(NC(=O)C(C)OC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is QOPPHNZMERXLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-12-6-5-7-14(10-12)20-18(21)13(2)24-19(22)17-11-23-15-8-3-4-9-16(15)25-17/h3-10,13,17H,11H2,1-2H3,(H,20,21).
What are the key properties of [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 42901766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).