[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

C20H23NO5 — CID 55325328

IUPAC[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-24-17-10-8-15(12-18(17)25-2)9-11-20(23)26-14-19(22)21-13-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,21,22)
InChIKeyPLBZUWHRZXOMAM-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.50
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate

[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 55325328) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID55325328
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C20H23NO5/c1-24-17-10-8-15(12-18(17)25-2)9-11-20(23)26-14-19(22)21-13-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,21,22)
InChIKeyPLBZUWHRZXOMAM-UHFFFAOYSA-N
XLogP2.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8809078
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766111
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-phenylpropanoate
CID 7958312
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2,2-diphenylacetate
CID 2520755
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2399525
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8019120
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
2-(3,4-dimethoxyphenyl)-N-[[4-(phenylmethoxymethyl)phenyl]methyl]acetamide
CID 46464992
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 5196396
[2-(4-tert-butylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 40628747

Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate (CID 55325328) is [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is PLBZUWHRZXOMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-24-17-10-8-15(12-18(17)25-2)9-11-20(23)26-14-19(22)21-13-16-6-4-3-5-7-16/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,21,22).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate?
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 357.41 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55325328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).