2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate

C20H21N2O3- — CID 22038798

IUPAC2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
SMILESCCCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1CC
InChIInChI=1S/C20H22N2O3/c1-3-11-25-18-10-7-16(12-15(18)4-2)19(20(23)24)22-17-8-5-14(13-21)6-9-17/h5-10,12,19,22H,3-4,11H2,1-2H3,(H,23,24)/p-1
InChIKeyDRGCCKGRDPZNDF-UHFFFAOYSA-M
MW337.40 g/mol
LogP2.81
Rot. Bonds8

About 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate

2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate (PubChem CID 22038798) has the molecular formula C20H21N2O3- and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
PubChem CID22038798
Molecular FormulaC20H21N2O3-
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
SMILESCCCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1CC
InChIInChI=1S/C20H22N2O3/c1-3-11-25-18-10-7-16(12-15(18)4-2)19(20(23)24)22-17-8-5-14(13-21)6-9-17/h5-10,12,19,22H,3-4,11H2,1-2H3,(H,23,24)/p-1
InChIKeyDRGCCKGRDPZNDF-UHFFFAOYSA-M
XLogP2.81
TPSA85.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
CID 22038791
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
CID 22039740
2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
CID 22040156
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
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate (CID 22038798) is 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate is CCCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1CC.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate?
The InChIKey is DRGCCKGRDPZNDF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22N2O3/c1-3-11-25-18-10-7-16(12-15(18)4-2)19(20(23)24)22-17-8-5-14(13-21)6-9-17/h5-10,12,19,22H,3-4,11H2,1-2H3,(H,23,24)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate?
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate has a molecular weight of 337.40 g/mol, XLogP of 2.81, 8 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-4-propoxyphenyl)acetate is sourced from PubChem (CID 22038798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).