2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid

C21H22N2O6 — CID 22040000

IUPAC2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
SMILESCCOC(=O)COc1cc(OCC)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H22N2O6/c1-3-27-17-9-15(10-18(11-17)29-13-19(24)28-4-2)20(21(25)26)23-16-7-5-14(12-22)6-8-16/h5-11,20,23H,3-4,13H2,1-2H3,(H,25,26)
InChIKeySJRXMYGTWVPKFK-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.14
Rot. Bonds10

About 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid

2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid (PubChem CID 22040000) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
PubChem CID22040000
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
SMILESCCOC(=O)COc1cc(OCC)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H22N2O6/c1-3-27-17-9-15(10-18(11-17)29-13-19(24)28-4-2)20(21(25)26)23-16-7-5-14(12-22)6-8-16/h5-11,20,23H,3-4,13H2,1-2H3,(H,25,26)
InChIKeySJRXMYGTWVPKFK-UHFFFAOYSA-N
XLogP3.14
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-cyanoanilino)-2-[3-ethoxy-5-(3-hydroxy-2-methylimidazol-4-yl)phenyl]acetic acid
CID 22040023
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
ethyl 2-(4-cyanoanilino)-2-[3-ethoxy-5-[2-(4-fluorophenyl)ethoxy]phenyl]acetate
CID 139927855
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
2-(4-cyanoanilino)-2-[3-ethoxy-4-(propan-2-ylamino)phenyl]acetic acid
CID 22039603
methyl 2-(4-cyanoanilino)-2-(3-ethoxy-5-thiophen-2-ylphenyl)acetate
CID 86583539
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
ethyl 2-(4-cyanoanilino)-2-(3-methoxy-5-prop-1-enylphenyl)acetate
CID 139927809
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-cyanoanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetate
CID 22039618
ethyl (2S)-2-anilino-2-(4-cyanophenyl)acetate
CID 86338761

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid (CID 22040000) is 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid is CCOC(=O)COc1cc(OCC)cc(C(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid?
The InChIKey is SJRXMYGTWVPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-27-17-9-15(10-18(11-17)29-13-19(24)28-4-2)20(21(25)26)23-16-7-5-14(12-22)6-8-16/h5-11,20,23H,3-4,13H2,1-2H3,(H,25,26).
What are the key properties of 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid?
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid has a molecular weight of 398.42 g/mol, XLogP of 3.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid is sourced from PubChem (CID 22040000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).