[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate

C20H22ClNO6 — CID 55419304

IUPAC[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)COc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H22ClNO6/c1-13(28-19(23)12-27-16-7-5-4-6-15(16)21)20(24)22-11-14-8-9-17(25-2)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyWPAHITMXOKMSDJ-UHFFFAOYSA-N
MW407.85 g/mol
LogP2.98
Rot. Bonds9

About [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate (PubChem CID 55419304) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate.

Molecular Properties

Compound Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
PubChem CID55419304
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)COc2ccccc2Cl)cc1OC
InChIInChI=1S/C20H22ClNO6/c1-13(28-19(23)12-27-16-7-5-4-6-15(16)21)20(24)22-11-14-8-9-17(25-2)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)
InChIKeyWPAHITMXOKMSDJ-UHFFFAOYSA-N
XLogP2.98
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.85
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982884
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 8909333
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
1-[2-(2-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970590
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7234737
2-(2-chlorophenoxy)-N-[(3-hydroxy-4-methoxyphenyl)methyl]propanamide
CID 60528119
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55423168

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The IUPAC name of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate (CID 55419304) is [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate.
What is the SMILES notation for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The canonical SMILES for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate is COc1ccc(CNC(=O)C(C)OC(=O)COc2ccccc2Cl)cc1OC.
What is the InChIKey of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
The InChIKey is WPAHITMXOKMSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-13(28-19(23)12-27-16-7-5-4-6-15(16)21)20(24)22-11-14-8-9-17(25-2)18(10-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24).
What are the key properties of [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate?
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate has a molecular weight of 407.85 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate is sourced from PubChem (CID 55419304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).