[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate

C21H22N2O4 — CID 7604984

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C21H22N2O4/c1-15-3-4-16(2)19(13-15)26-12-10-21(25)27-14-20(24)23-18-7-5-17(6-8-18)9-11-22/h3-8,13H,9-10,12,14H2,1-2H3,(H,23,24)
InChIKeyYWZZLOIAIRWPOI-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.32
Rot. Bonds8

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 7604984) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID7604984
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C21H22N2O4/c1-15-3-4-16(2)19(13-15)26-12-10-21(25)27-14-20(24)23-18-7-5-17(6-8-18)9-11-22/h3-8,13H,9-10,12,14H2,1-2H3,(H,23,24)
InChIKeyYWZZLOIAIRWPOI-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate with MolForge

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 8947436
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
dimethyl 5-[[2-[3-(2,5-dimethylphenoxy)propanoyloxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 55317889
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-methylpentanoate
CID 8957073
N-[4-(cyanomethyl)phenyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 9260247
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 24687083
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 7841895
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918872
(2-anilino-2-oxoethyl) 3-(2-methylphenoxy)propanoate
CID 9115075
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7604330
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7605088

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (CID 7604984) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OCC(=O)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is YWZZLOIAIRWPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15-3-4-16(2)19(13-15)26-12-10-21(25)27-14-20(24)23-18-7-5-17(6-8-18)9-11-22/h3-8,13H,9-10,12,14H2,1-2H3,(H,23,24).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 366.42 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 7604984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).