[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

C22H26N2O6 — CID 55311304

IUPAC[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCOc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H26N2O6/c1-14(2)21(26)24-17-11-19(29-4)18(28-3)10-16(17)22(27)30-13-20(25)23-12-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyCORSMYHCYPNNKI-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.77
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate

[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (PubChem CID 55311304) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
PubChem CID55311304
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
SMILESCOc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C22H26N2O6/c1-14(2)21(26)24-17-11-19(29-4)18(28-3)10-16(17)22(27)30-13-20(25)23-12-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyCORSMYHCYPNNKI-UHFFFAOYSA-N
XLogP2.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279748
[2-(benzylamino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7586819
[2-(benzylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2335043
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 55378555
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353384
2-(2-amino-4,5-dimethoxyphenyl)-N-benzylacetamide
CID 154144310
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-benzylbenzoate
CID 2587645
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566071
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 2587537
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 55467741
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,4,5-trimethoxybenzoate
CID 2566413
N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide
CID 1428025

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate (CID 55311304) is [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is COc1cc(NC(=O)C(C)C)c(C(=O)OCC(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
The InChIKey is CORSMYHCYPNNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(2)21(26)24-17-11-19(29-4)18(28-3)10-16(17)22(27)30-13-20(25)23-12-15-8-6-5-7-9-15/h5-11,14H,12-13H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate?
[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate has a molecular weight of 414.46 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate is sourced from PubChem (CID 55311304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).