2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate

C23H19N2O3- — CID 22039629

IUPAC2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
SMILESCCc1cc(Oc2ccccc2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C23H20N2O3/c1-2-16-12-18(14-21(13-16)28-20-6-4-3-5-7-20)22(23(26)27)25-19-10-8-17(15-24)9-11-19/h3-14,22,25H,2H2,1H3,(H,26,27)/p-1
InChIKeyIAGKLVKUXRMNDO-UHFFFAOYSA-M
MW371.42 g/mol
LogP3.82
Rot. Bonds7

About 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate

2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate (PubChem CID 22039629) has the molecular formula C23H19N2O3- and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
PubChem CID22039629
Molecular FormulaC23H19N2O3-
Molecular Weight371.42 g/mol
Exact Mass371.14
IUPAC Name2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
SMILESCCc1cc(Oc2ccccc2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C23H20N2O3/c1-2-16-12-18(14-21(13-16)28-20-6-4-3-5-7-20)22(23(26)27)25-19-10-8-17(15-24)9-11-19/h3-14,22,25H,2H2,1H3,(H,26,27)/p-1
InChIKeyIAGKLVKUXRMNDO-UHFFFAOYSA-M
XLogP3.82
TPSA85.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
CID 22039241
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
CID 22040156
2-(4-cyanoanilino)-2-[3-[(cyclopentylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22039616
2-(4-cyanoanilino)-2-[3-[(cyclobutylamino)methyl]-5-ethoxyphenyl]acetic acid
CID 22038668
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate (CID 22039629) is 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate is CCc1cc(Oc2ccccc2)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate?
The InChIKey is IAGKLVKUXRMNDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N2O3/c1-2-16-12-18(14-21(13-16)28-20-6-4-3-5-7-20)22(23(26)27)25-19-10-8-17(15-24)9-11-19/h3-14,22,25H,2H2,1H3,(H,26,27)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate?
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate has a molecular weight of 371.42 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate is sourced from PubChem (CID 22039629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).