3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one

C20H21NO4 — CID 45197792

IUPAC3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C20H21NO4/c22-20(21-8-10-23-11-9-21)13-17(15-4-2-1-3-5-15)16-6-7-18-19(12-16)25-14-24-18/h1-7,12,17H,8-11,13-14H2
InChIKeyMESYPZAHRGEAED-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.80
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one

3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one (PubChem CID 45197792) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
PubChem CID45197792
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)c1ccc2c(c1)OCO2)N1CCOCC1
InChIInChI=1S/C20H21NO4/c22-20(21-8-10-23-11-9-21)13-17(15-4-2-1-3-5-15)16-6-7-18-19(12-16)25-14-24-18/h1-7,12,17H,8-11,13-14H2
InChIKeyMESYPZAHRGEAED-UHFFFAOYSA-N
XLogP2.80
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-[3-(1,3-benzodioxol-5-yl)-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10735812
(3R)-3-(4-chlorophenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 26317426
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
(3R)-3-(furan-2-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 948351
4-morpholin-4-yl-4-oxo-2-phenylbutanoic acid
CID 82133442
3,3-bis(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 110673887
(3S)-3-(5-bromo-2-hydroxyphenyl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 1331148

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one (CID 45197792) is 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one is O=C(CC(c1ccccc1)c1ccc2c(c1)OCO2)N1CCOCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one?
The InChIKey is MESYPZAHRGEAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c22-20(21-8-10-23-11-9-21)13-17(15-4-2-1-3-5-15)16-6-7-18-19(12-16)25-14-24-18/h1-7,12,17H,8-11,13-14H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one?
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one has a molecular weight of 339.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one is sourced from PubChem (CID 45197792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).