7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one

C21H25NO3 — CID 20570513

IUPAC7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCN(CCOc1ccc2c(c1)OC(C)(C)CC2=O)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2)14-19(23)18-10-9-17(13-20(18)25-21)24-12-11-22(3)15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyGXVSQTNPLYRINO-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.94
Rot. Bonds6

About 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one

7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one (PubChem CID 20570513) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
PubChem CID20570513
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCN(CCOc1ccc2c(c1)OC(C)(C)CC2=O)Cc1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2)14-19(23)18-10-9-17(13-20(18)25-21)24-12-11-22(3)15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3
InChIKeyGXVSQTNPLYRINO-UHFFFAOYSA-N
XLogP3.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one (CID 20570513) is 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one is CN(CCOc1ccc2c(c1)OC(C)(C)CC2=O)Cc1ccccc1.
What is the InChIKey of 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is GXVSQTNPLYRINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2)14-19(23)18-10-9-17(13-20(18)25-21)24-12-11-22(3)15-16-7-5-4-6-8-16/h4-10,13H,11-12,14-15H2,1-3H3.
What are the key properties of 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one?
7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 339.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[benzyl(methyl)amino]ethoxy]-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 20570513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).