2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate

C20H20N3O4- — CID 22038791

IUPAC2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
SMILESCC(C)c1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1OCC(N)=O
InChIInChI=1S/C20H21N3O4/c1-12(2)16-9-14(5-8-17(16)27-11-18(22)24)19(20(25)26)23-15-6-3-13(10-21)4-7-15/h3-9,12,19,23H,11H2,1-2H3,(H2,22,24)(H,25,26)/p-1
InChIKeyWHBBUUAPHMYNLW-UHFFFAOYSA-M
MW366.40 g/mol
LogP1.45
Rot. Bonds8

About 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate

2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate (PubChem CID 22038791) has the molecular formula C20H20N3O4- and a molecular weight of 366.40 g/mol. Its IUPAC name is 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate.

Molecular Properties

Compound Name2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
PubChem CID22038791
Molecular FormulaC20H20N3O4-
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate
SMILESCC(C)c1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1OCC(N)=O
InChIInChI=1S/C20H21N3O4/c1-12(2)16-9-14(5-8-17(16)27-11-18(22)24)19(20(25)26)23-15-6-3-13(10-21)4-7-15/h3-9,12,19,23H,11H2,1-2H3,(H2,22,24)(H,25,26)/p-1
InChIKeyWHBBUUAPHMYNLW-UHFFFAOYSA-M
XLogP1.45
TPSA128.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanoanilino)-2-(3,4-dimethoxyphenyl)acetate
CID 22040045
2-(4-amino-3-ethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039322
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-ethylsulfanyl-4-hydroxyphenyl)acetate
CID 22038934
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
2-[2-(2-amino-2-oxoethoxy)-5-ethoxyphenyl]-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]acetate
CID 22039483
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
2-(2-amino-5-methoxy-4-phenylmethoxyphenyl)-2-(4-cyanoanilino)acetate
CID 22039774
2-[2-[2-(benzenesulfonamido)ethoxy]-5-ethylphenyl]-2-(4-cyanoanilino)acetate
CID 22040156
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxy-3-propylphenyl)acetate
CID 22038924

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate?
The IUPAC name of 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate (CID 22038791) is 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate.
What is the SMILES notation for 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate?
The canonical SMILES for 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate is CC(C)c1cc(C(Nc2ccc(C#N)cc2)C(=O)[O-])ccc1OCC(N)=O.
What is the InChIKey of 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate?
The InChIKey is WHBBUUAPHMYNLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N3O4/c1-12(2)16-9-14(5-8-17(16)27-11-18(22)24)19(20(25)26)23-15-6-3-13(10-21)4-7-15/h3-9,12,19,23H,11H2,1-2H3,(H2,22,24)(H,25,26)/p-1.
What are the key properties of 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate?
2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate has a molecular weight of 366.40 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-oxoethoxy)-3-propan-2-ylphenyl]-2-(4-cyanoanilino)acetate is sourced from PubChem (CID 22038791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).