2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate

C21H23N2O4- — CID 22039740

IUPAC2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
SMILESCCCc1cc(C)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1OCCO
InChIInChI=1S/C21H24N2O4/c1-3-4-16-11-14(2)12-18(20(16)27-10-9-24)19(21(25)26)23-17-7-5-15(13-22)6-8-17/h5-8,11-12,19,23-24H,3-4,9-10H2,1-2H3,(H,25,26)/p-1
InChIKeyQMDSVOXNZBSJPO-UHFFFAOYSA-M
MW367.43 g/mol
LogP2.09
Rot. Bonds9

About 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate

2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate (PubChem CID 22039740) has the molecular formula C21H23N2O4- and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
PubChem CID22039740
Molecular FormulaC21H23N2O4-
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Name2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate
SMILESCCCc1cc(C)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1OCCO
InChIInChI=1S/C21H24N2O4/c1-3-4-16-11-14(2)12-18(20(16)27-10-9-24)19(21(25)26)23-17-7-5-15(13-22)6-8-17/h5-8,11-12,19,23-24H,3-4,9-10H2,1-2H3,(H,25,26)/p-1
InChIKeyQMDSVOXNZBSJPO-UHFFFAOYSA-M
XLogP2.09
TPSA105.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
CID 22038711
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
CID 22040204
2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-3-methyl-5-propylphenyl]acetate
CID 22039590
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-[2-[2-(benzylamino)-1-(4-cyanoanilino)-2-oxoethyl]-4,6-dimethylphenoxy]acetate
CID 23283305
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
benzyl 2-(4-cyanoanilino)-2-[5-ethoxy-2-fluoro-4-(2-hydroxyethoxy)phenyl]acetate
CID 70004559
2-[3-(3-aminophenyl)-5-methylphenyl]-2-(4-cyanoanilino)acetate
CID 22039840
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate (CID 22039740) is 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate is CCCc1cc(C)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1OCCO.
What is the InChIKey of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate?
The InChIKey is QMDSVOXNZBSJPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N2O4/c1-3-4-16-11-14(2)12-18(20(16)27-10-9-24)19(21(25)26)23-17-7-5-15(13-22)6-8-17/h5-8,11-12,19,23-24H,3-4,9-10H2,1-2H3,(H,25,26)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate?
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate has a molecular weight of 367.43 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-5-methyl-3-propylphenyl]acetate is sourced from PubChem (CID 22039740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).