methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate

C16H23NO3 — CID 58066805

IUPACmethyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate
SMILESCCN(CC(=O)Cc1c(C)cccc1C)CC(=O)OC
InChIInChI=1S/C16H23NO3/c1-5-17(11-16(19)20-4)10-14(18)9-15-12(2)7-6-8-13(15)3/h6-8H,5,9-11H2,1-4H3
InChIKeyJYNXSGPVUOLTHD-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.91
Rot. Bonds7

About methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate

methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate (PubChem CID 58066805) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate
PubChem CID58066805
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate
SMILESCCN(CC(=O)Cc1c(C)cccc1C)CC(=O)OC
InChIInChI=1S/C16H23NO3/c1-5-17(11-16(19)20-4)10-14(18)9-15-12(2)7-6-8-13(15)3/h6-8H,5,9-11H2,1-4H3
InChIKeyJYNXSGPVUOLTHD-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate?
The IUPAC name of methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate (CID 58066805) is methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate?
The canonical SMILES for methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate is CCN(CC(=O)Cc1c(C)cccc1C)CC(=O)OC.
What is the InChIKey of methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate?
The InChIKey is JYNXSGPVUOLTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-5-17(11-16(19)20-4)10-14(18)9-15-12(2)7-6-8-13(15)3/h6-8H,5,9-11H2,1-4H3.
What are the key properties of methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate?
methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate has a molecular weight of 277.36 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethylamino]acetate is sourced from PubChem (CID 58066805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).