2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate

C22H23N2O4- — CID 22038711

IUPAC2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
SMILESC=CCc1cc(CC)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1OCCO
InChIInChI=1S/C22H24N2O4/c1-3-5-17-12-15(4-2)13-19(21(17)28-11-10-25)20(22(26)27)24-18-8-6-16(14-23)7-9-18/h3,6-9,12-13,20,24-25H,1,4-5,10-11H2,2H3,(H,26,27)/p-1
InChIKeyKHUYWDDGKLXRHL-UHFFFAOYSA-M
MW379.44 g/mol
LogP2.12
Rot. Bonds10

About 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate

2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate (PubChem CID 22038711) has the molecular formula C22H23N2O4- and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
PubChem CID22038711
Molecular FormulaC22H23N2O4-
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
SMILESC=CCc1cc(CC)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1OCCO
InChIInChI=1S/C22H24N2O4/c1-3-5-17-12-15(4-2)13-19(21(17)28-11-10-25)20(22(26)27)24-18-8-6-16(14-23)7-9-18/h3,6-9,12-13,20,24-25H,1,4-5,10-11H2,2H3,(H,26,27)/p-1
InChIKeyKHUYWDDGKLXRHL-UHFFFAOYSA-M
XLogP2.12
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
CID 22039740
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetate;hydrochloride
CID 22039261
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
CID 22040156
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
CID 22039241
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate (CID 22038711) is 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate is C=CCc1cc(CC)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1OCCO.
What is the InChIKey of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate?
The InChIKey is KHUYWDDGKLXRHL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N2O4/c1-3-5-17-12-15(4-2)13-19(21(17)28-11-10-25)20(22(26)27)24-18-8-6-16(14-23)7-9-18/h3,6-9,12-13,20,24-25H,1,4-5,10-11H2,2H3,(H,26,27)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate?
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate has a molecular weight of 379.44 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate is sourced from PubChem (CID 22038711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).