2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate

C21H23N2O4- — CID 22040204

IUPAC2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
SMILESCCCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OCCC
InChIInChI=1S/C21H24N2O4/c1-3-11-26-18-10-7-16(13-19(18)27-12-4-2)20(21(24)25)23-17-8-5-15(14-22)6-9-17/h5-10,13,20,23H,3-4,11-12H2,1-2H3,(H,24,25)/p-1
InChIKeyXWBYLEGAQSEAAL-UHFFFAOYSA-M
MW367.43 g/mol
LogP3.04
Rot. Bonds10

About 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate

2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate (PubChem CID 22040204) has the molecular formula C21H23N2O4- and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
PubChem CID22040204
Molecular FormulaC21H23N2O4-
Molecular Weight367.43 g/mol
Exact Mass367.17
IUPAC Name2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate
SMILESCCCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OCCC
InChIInChI=1S/C21H24N2O4/c1-3-11-26-18-10-7-16(13-19(18)27-12-4-2)20(21(24)25)23-17-8-5-15(14-22)6-9-17/h5-10,13,20,23H,3-4,11-12H2,1-2H3,(H,24,25)/p-1
InChIKeyXWBYLEGAQSEAAL-UHFFFAOYSA-M
XLogP3.04
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-2-(3-ethyl-4-propoxyphenyl)acetate
CID 22038798
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-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
2-(4-cyanoanilino)-2-(3-ethyl-5-phenoxyphenyl)acetate
CID 22039629
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
2-(4-cyanoanilino)-N-cyclopentyl-2-(3-methoxy-4-phenylmethoxyphenyl)acetamide
CID 70004150
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate?
The IUPAC name of 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate (CID 22040204) is 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate.
What is the SMILES notation for 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate?
The canonical SMILES for 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate is CCCOc1ccc(C(Nc2ccc(C#N)cc2)C(=O)[O-])cc1OCCC.
What is the InChIKey of 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate?
The InChIKey is XWBYLEGAQSEAAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24N2O4/c1-3-11-26-18-10-7-16(13-19(18)27-12-4-2)20(21(24)25)23-17-8-5-15(14-22)6-9-17/h5-10,13,20,23H,3-4,11-12H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate?
2-(4-cyanoanilino)-2-(3,4-dipropoxyphenyl)acetate has a molecular weight of 367.43 g/mol, XLogP of 3.04, 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-(3,4-dipropoxyphenyl)acetate is sourced from PubChem (CID 22040204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).