[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate

C19H18N2O4 — CID 2095980

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O4/c1-14-5-7-17(8-6-14)24-10-9-19(23)25-13-18(22)21-16-4-2-3-15(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,22)
InChIKeyAXQSUVXFAXUMJQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.82
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate (PubChem CID 2095980) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
PubChem CID2095980
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
SMILESCc1ccc(OCCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H18N2O4/c1-14-5-7-17(8-6-14)24-10-9-19(23)25-13-18(22)21-16-4-2-3-15(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,22)
InChIKeyAXQSUVXFAXUMJQ-UHFFFAOYSA-N
XLogP2.82
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856128
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(4-methylphenoxy)propanoate
CID 42901566
(2-anilino-2-oxoethyl) 4-(4-methylphenoxy)butanoate
CID 7147829
[2-(4-methoxyanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139564
N-(3-cyanophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 926866
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 2399979
N-(3-cyanophenyl)-3-(4-iodophenoxy)propanamide
CID 43327324
[2-(3-cyanoanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734224
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(3-acetamidoanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 9328974
[2-(3-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227987

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate (CID 2095980) is [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate is Cc1ccc(OCCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
The InChIKey is AXQSUVXFAXUMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-14-5-7-17(8-6-14)24-10-9-19(23)25-13-18(22)21-16-4-2-3-15(11-16)12-20/h2-8,11H,9-10,13H2,1H3,(H,21,22).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate?
[2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate has a molecular weight of 338.36 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate is sourced from PubChem (CID 2095980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).