2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone

C16H23NO3 — CID 103535673

IUPAC2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCOC1CN(CC(=O)c2ccc(C)cc2C)CC1OC
InChIInChI=1S/C16H23NO3/c1-11-5-6-13(12(2)7-11)14(18)8-17-9-15(19-3)16(10-17)20-4/h5-7,15-16H,8-10H2,1-4H3
InChIKeySWTNLNSYDCQHPH-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.83
Rot. Bonds5

About 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone

2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 103535673) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone
PubChem CID103535673
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCOC1CN(CC(=O)c2ccc(C)cc2C)CC1OC
InChIInChI=1S/C16H23NO3/c1-11-5-6-13(12(2)7-11)14(18)8-17-9-15(19-3)16(10-17)20-4/h5-7,15-16H,8-10H2,1-4H3
InChIKeySWTNLNSYDCQHPH-UHFFFAOYSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 121200226
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
1-[2-(2,4-dimethylphenyl)-2-oxoethyl]-3-methylpiperidin-4-one
CID 114501233
1-(2,4-dimethylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219443
1-(2-methoxy-4-methylphenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960506
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanol
CID 103537734
2-(3,5-dimethylpiperidin-1-yl)-1-(2-methoxy-4-methylphenyl)ethanone
CID 43794292
1-(2,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 106836618
1-(2,4-dimethylphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650789
2-(4-cyclohexylpiperazin-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 90643116
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-(2,5-dimethylphenyl)ethanone
CID 93026027

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone (CID 103535673) is 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone is COC1CN(CC(=O)c2ccc(C)cc2C)CC1OC.
What is the InChIKey of 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is SWTNLNSYDCQHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-5-6-13(12(2)7-11)14(18)8-17-9-15(19-3)16(10-17)20-4/h5-7,15-16H,8-10H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone?
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 277.36 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxypyrrolidin-1-yl)-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 103535673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).