[3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate

C21H22N2O4 — CID 18267761

IUPAC[3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCCC(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C21H22N2O4/c1-15-7-8-16(2)19(13-15)26-12-10-21(25)27-11-9-20(24)23-18-6-4-3-5-17(18)14-22/h3-8,13H,9-12H2,1-2H3,(H,23,24)
InChIKeyVXVMGTXWBJIYCJ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.52
Rot. Bonds8

About [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate

[3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 18267761) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID18267761
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCCC(=O)Nc2ccccc2C#N)c1
InChIInChI=1S/C21H22N2O4/c1-15-7-8-16(2)19(13-15)26-12-10-21(25)27-11-9-20(24)23-18-6-4-3-5-17(18)14-22/h3-8,13H,9-12H2,1-2H3,(H,23,24)
InChIKeyVXVMGTXWBJIYCJ-UHFFFAOYSA-N
XLogP3.52
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-cyanophenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 43824298
3-(2,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 26909495
N-(2-acetylphenyl)-3-(2,5-dimethylphenoxy)propanamide
CID 4803683
3-(2,5-dimethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 26290770
N-(5-amino-2-methylphenyl)-3-(2-cyanophenoxy)propanamide
CID 18069922
N-(2-cyanophenyl)-2-(2,4-dimethylphenoxy)acetamide
CID 876328
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(2,5-dimethylphenoxy)propanamide
CID 78810123
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918402
N-(2-cyanophenyl)-2-(2-fluoro-5-methylphenoxy)acetamide
CID 64854041
N-cyano-3-(2,5-dimethylphenoxy)propanamide
CID 79194357
ethyl 3-(2-cyanoanilino)-3-oxopropanoate
CID 14663489
2-(2,5-dimethylphenoxy)-N-[2-[[2-(2,5-dimethylphenoxy)acetyl]amino]phenyl]acetamide
CID 1012654

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate (CID 18267761) is [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OCCC(=O)Nc2ccccc2C#N)c1.
What is the InChIKey of [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is VXVMGTXWBJIYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-7-8-16(2)19(13-15)26-12-10-21(25)27-11-9-20(24)23-18-6-4-3-5-17(18)14-22/h3-8,13H,9-12H2,1-2H3,(H,23,24).
What are the key properties of [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate?
[3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 366.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanoanilino)-3-oxopropyl] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 18267761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).