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

C20H22ClNO6 — CID 8982884

IUPAC[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)COc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C20H22ClNO6/c1-13(28-19(23)12-27-16-6-4-5-15(21)10-16)20(24)22-11-14-7-8-17(25-2)18(9-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyWBGNWGBAMHICGY-ZDUSSCGKSA-N
MW407.85 g/mol
LogP2.98
Rot. Bonds9

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

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (PubChem CID 8982884) has the molecular formula C20H22ClNO6 and a molecular weight of 407.85 g/mol. Its IUPAC name is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
PubChem CID8982884
Molecular FormulaC20H22ClNO6
Molecular Weight407.85 g/mol
Exact Mass407.11
IUPAC Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)COc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C20H22ClNO6/c1-13(28-19(23)12-27-16-6-4-5-15(21)10-16)20(24)22-11-14-7-8-17(25-2)18(9-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m0/s1
InChIKeyWBGNWGBAMHICGY-ZDUSSCGKSA-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

[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 55419304
2-(3-chlorophenoxy)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2707667
(2R)-2-(3-chlorophenoxy)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 93487462
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885529
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
(2S)-2-(3-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 7026894
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
1-[2-(3-chlorophenoxy)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 112970763
(2R)-2-(3-chlorophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 41261490
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696924
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate (CID 8982884) is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate.
What is the SMILES notation for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The canonical SMILES for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is COc1ccc(CNC(=O)[C@H](C)OC(=O)COc2cccc(Cl)c2)cc1OC.
What is the InChIKey of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
The InChIKey is WBGNWGBAMHICGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22ClNO6/c1-13(28-19(23)12-27-16-6-4-5-15(21)10-16)20(24)22-11-14-7-8-17(25-2)18(9-14)26-3/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate?
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-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 [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate is sourced from PubChem (CID 8982884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).