2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate

C24H30N3O3- — CID 22039241

IUPAC2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
SMILESCCc1cc(OCC(C)(C)CN(C)C)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C24H31N3O3/c1-6-17-11-19(13-21(12-17)30-16-24(2,3)15-27(4)5)22(23(28)29)26-20-9-7-18(14-25)8-10-20/h7-13,22,26H,6,15-16H2,1-5H3,(H,28,29)/p-1
InChIKeyAVNJRPXTHNWYSI-UHFFFAOYSA-M
MW408.52 g/mol
LogP2.99
Rot. Bonds10

About 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate

2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate (PubChem CID 22039241) has the molecular formula C24H30N3O3- and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
PubChem CID22039241
Molecular FormulaC24H30N3O3-
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate
SMILESCCc1cc(OCC(C)(C)CN(C)C)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1
InChIInChI=1S/C24H31N3O3/c1-6-17-11-19(13-21(12-17)30-16-24(2,3)15-27(4)5)22(23(28)29)26-20-9-7-18(14-25)8-10-20/h7-13,22,26H,6,15-16H2,1-5H3,(H,28,29)/p-1
InChIKeyAVNJRPXTHNWYSI-UHFFFAOYSA-M
XLogP2.99
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
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-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924
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-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]acetate
CID 22038711
2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-cyanoanilino)-2-(3-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate (CID 22039241) is 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate is CCc1cc(OCC(C)(C)CN(C)C)cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate?
The InChIKey is AVNJRPXTHNWYSI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31N3O3/c1-6-17-11-19(13-21(12-17)30-16-24(2,3)15-27(4)5)22(23(28)29)26-20-9-7-18(14-25)8-10-20/h7-13,22,26H,6,15-16H2,1-5H3,(H,28,29)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate?
2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate has a molecular weight of 408.52 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-[3-(dimethylamino)-2,2-dimethylpropoxy]-5-ethylphenyl]acetate is sourced from PubChem (CID 22039241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).