6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one

C20H27NO4 — CID 4651128

IUPAC6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1CC(C)CN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)C1
InChIInChI=1S/C20H27NO4/c1-13-7-14(2)11-21(10-13)19(23)12-24-15-5-6-18-16(8-15)17(22)9-20(3,4)25-18/h5-6,8,13-14H,7,9-12H2,1-4H3
InChIKeyVTGNLGNJNZLUGD-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.31
Rot. Bonds3

About 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one

6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one (PubChem CID 4651128) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one
PubChem CID4651128
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one
SMILESCC1CC(C)CN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)C1
InChIInChI=1S/C20H27NO4/c1-13-7-14(2)11-21(10-13)19(23)12-24-15-5-6-18-16(8-15)17(22)9-20(3,4)25-18/h5-6,8,13-14H,7,9-12H2,1-4H3
InChIKeyVTGNLGNJNZLUGD-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one (CID 4651128) is 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one is CC1CC(C)CN(C(=O)COc2ccc3c(c2)C(=O)CC(C)(C)O3)C1.
What is the InChIKey of 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is VTGNLGNJNZLUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-13-7-14(2)11-21(10-13)19(23)12-24-15-5-6-18-16(8-15)17(22)9-20(3,4)25-18/h5-6,8,13-14H,7,9-12H2,1-4H3.
What are the key properties of 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one?
6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 345.44 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 4651128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).