[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate

C22H27NO5 — CID 55368948

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCC(=O)N(c2ccccc2)C(C)C)c1OC
InChIInChI=1S/C22H27NO5/c1-16(2)23(18-10-6-5-7-11-18)20(24)15-28-21(25)14-13-17-9-8-12-19(26-3)22(17)27-4/h5-12,16H,13-15H2,1-4H3
InChIKeySJPKFBFSYAVOCX-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.62
Rot. Bonds9

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55368948) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
PubChem CID55368948
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
SMILESCOc1cccc(CCC(=O)OCC(=O)N(c2ccccc2)C(C)C)c1OC
InChIInChI=1S/C22H27NO5/c1-16(2)23(18-10-6-5-7-11-18)20(24)15-28-21(25)14-13-17-9-8-12-19(26-3)22(17)27-4/h5-12,16H,13-15H2,1-4H3
InChIKeySJPKFBFSYAVOCX-UHFFFAOYSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-phenylethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 66702130
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-phenylacetate
CID 2354919
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368657
2-hydroxyethyl 3-(2,3-dimethoxyphenyl)propanoate
CID 55563336
[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368833
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404199
[2-(4-ethoxyphenyl)-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55368789
[2-[ethyl-[(3-fluorophenyl)methyl]amino]-2-oxoethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404129
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(4-ethoxyphenoxy)propanoate
CID 55317623
[2-oxo-2-(pentylamino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate
CID 55404179
N-benzyl-N-butan-2-yl-3-(2,3-dimethoxyphenyl)propanamide
CID 55365562
2-[2-(hydroxymethyl)phenoxy]-N-phenyl-N-propan-2-ylacetamide
CID 110891996

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate (CID 55368948) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)OCC(=O)N(c2ccccc2)C(C)C)c1OC.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
The InChIKey is SJPKFBFSYAVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-16(2)23(18-10-6-5-7-11-18)20(24)15-28-21(25)14-13-17-9-8-12-19(26-3)22(17)27-4/h5-12,16H,13-15H2,1-4H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 385.46 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55368948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).