[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C20H22ClNO5 — CID 9457812

IUPAC[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClNO5/c1-13(14-8-6-5-7-9-14)22(2)18(23)12-27-20(24)15-10-16(21)19(26-4)17(11-15)25-3/h5-11,13H,12H2,1-4H3/t13-/m1/s1
InChIKeyAOCOYYJJWRNYGC-CYBMUJFWSA-N
MW391.85 g/mol
LogP3.73
Rot. Bonds7

About [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 9457812) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID9457812
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C20H22ClNO5/c1-13(14-8-6-5-7-9-14)22(2)18(23)12-27-20(24)15-10-16(21)19(26-4)17(11-15)25-3/h5-11,13H,12H2,1-4H3/t13-/m1/s1
InChIKeyAOCOYYJJWRNYGC-CYBMUJFWSA-N
XLogP3.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 8565935
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55401581
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665829
[2-[benzyl(methyl)amino]-2-oxoethyl] 3,5-dichloro-4-methoxybenzoate
CID 9125437
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 55385966
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 46810880
[(E)-3-phenylprop-2-enyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681322
[2-[methyl(1-phenylethyl)amino]-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 43051091
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499758
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013174
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 55311387

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 9457812) is [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)N(C)[C@H](C)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is AOCOYYJJWRNYGC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-13(14-8-6-5-7-9-14)22(2)18(23)12-27-20(24)15-10-16(21)19(26-4)17(11-15)25-3/h5-11,13H,12H2,1-4H3/t13-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 391.85 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 9457812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).