[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

C20H21ClN2O6 — CID 41279748

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H21ClN2O6/c1-12(24)23-16-9-18(28-3)17(27-2)8-15(16)20(26)29-11-19(25)22-10-13-4-6-14(21)7-5-13/h4-9H,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyNBJQMLRDIHERRC-UHFFFAOYSA-N
MW420.85 g/mol
LogP2.79
Rot. Bonds8

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 41279748) has the molecular formula C20H21ClN2O6 and a molecular weight of 420.85 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
PubChem CID41279748
Molecular FormulaC20H21ClN2O6
Molecular Weight420.85 g/mol
Exact Mass420.11
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C20H21ClN2O6/c1-12(24)23-16-9-18(28-3)17(27-2)8-15(16)20(26)29-11-19(25)22-10-13-4-6-14(21)7-5-13/h4-9H,10-11H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyNBJQMLRDIHERRC-UHFFFAOYSA-N
XLogP2.79
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279847
[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 55311304
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 55467741
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-acetamidobenzoate
CID 2582191
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2367525
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7771690
[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl] 4-chloro-2-hydroxybenzoate
CID 9342618
2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
CID 55311311
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2587253
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618711

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate (CID 41279748) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is COc1cc(NC(C)=O)c(C(=O)OCC(=O)NCc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is NBJQMLRDIHERRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O6/c1-12(24)23-16-9-18(28-3)17(27-2)8-15(16)20(26)29-11-19(25)22-10-13-4-6-14(21)7-5-13/h4-9H,10-11H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 420.85 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 41279748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).