[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

C22H27NO6 — CID 55398491

IUPAC[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H27NO6/c1-14-6-7-18(10-15(14)2)28-13-22(25)29-12-21(24)23-16(3)19-11-17(26-4)8-9-20(19)27-5/h6-11,16H,12-13H2,1-5H3,(H,23,24)
InChIKeyIPOJWSLCRGJEAY-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.12
Rot. Bonds9

About [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 55398491) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID55398491
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCOc1ccc(OC)c(C(C)NC(=O)COC(=O)COc2ccc(C)c(C)c2)c1
InChIInChI=1S/C22H27NO6/c1-14-6-7-18(10-15(14)2)28-13-22(25)29-12-21(24)23-16(3)19-11-17(26-4)8-9-20(19)27-5/h6-11,16H,12-13H2,1-5H3,(H,23,24)
InChIKeyIPOJWSLCRGJEAY-UHFFFAOYSA-N
XLogP3.12
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 8807923
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-methylbenzoate
CID 9202550
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8679132
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 9229198
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[methyl(pyrimidin-2-yl)amino]acetate
CID 46425579
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 46608071
2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 9229558
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-methylphenoxy)acetamide
CID 51212376
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290592
2-(2-bromo-4-methylphenoxy)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 40795239
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8646385
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3,4-dimethylbenzamide
CID 9477021

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (CID 55398491) is [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is COc1ccc(OC)c(C(C)NC(=O)COC(=O)COc2ccc(C)c(C)c2)c1.
What is the InChIKey of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is IPOJWSLCRGJEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO6/c1-14-6-7-18(10-15(14)2)28-13-22(25)29-12-21(24)23-16(3)19-11-17(26-4)8-9-20(19)27-5/h6-11,16H,12-13H2,1-5H3,(H,23,24).
What are the key properties of [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
[2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 401.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,5-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 55398491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).