1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone

C20H21NO4 — CID 110644171

IUPAC1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCO3)CC(Cc2ccccc2)O1
InChIInChI=1S/C20H21NO4/c1-14-11-21(12-17(25-14)9-15-5-3-2-4-6-15)20(22)16-7-8-18-19(10-16)24-13-23-18/h2-8,10,14,17H,9,11-13H2,1H3
InChIKeyUTMGGECUWWGUEF-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.89
Rot. Bonds3

About 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone

1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone (PubChem CID 110644171) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
PubChem CID110644171
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone
SMILESCC1CN(C(=O)c2ccc3c(c2)OCO3)CC(Cc2ccccc2)O1
InChIInChI=1S/C20H21NO4/c1-14-11-21(12-17(25-14)9-15-5-3-2-4-6-15)20(22)16-7-8-18-19(10-16)24-13-23-18/h2-8,10,14,17H,9,11-13H2,1H3
InChIKeyUTMGGECUWWGUEF-UHFFFAOYSA-N
XLogP2.89
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-(2-benzylmorpholin-4-yl)methanone
CID 110643907
[2-(chloromethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 102937454
(2-benzyl-6-methylmorpholin-4-yl)-thiophen-2-ylmethanone
CID 110644128
1,3-benzodioxol-5-yl-(2-ethylmorpholin-4-yl)methanone
CID 43070650
1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
1-(1,3-benzodioxole-5-carbonyl)-N-(4-phenylbutan-2-yl)azetidine-3-carboxamide
CID 90512780
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
1,3-benzodioxol-5-yl-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 110369219
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
benzyl 2-benzyl-6-methylmorpholine-4-carboxylate
CID 110644179
1,3-benzodioxol-5-yl-[(3S,4S)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 133109841

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone (CID 110644171) is 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone is CC1CN(C(=O)c2ccc3c(c2)OCO3)CC(Cc2ccccc2)O1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone?
The InChIKey is UTMGGECUWWGUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14-11-21(12-17(25-14)9-15-5-3-2-4-6-15)20(22)16-7-8-18-19(10-16)24-13-23-18/h2-8,10,14,17H,9,11-13H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone?
1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone has a molecular weight of 339.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(2-benzyl-6-methylmorpholin-4-yl)methanone is sourced from PubChem (CID 110644171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).