2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid

C21H24N2O4 — CID 54148408

IUPAC2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCCc1ccc(OCCOC)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H24N2O4/c1-4-15-7-10-19(27-12-11-26-3)18(13-15)21(2,20(24)25)23-17-8-5-16(14-22)6-9-17/h5-10,13,23H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyOFZSFYOPODNXTR-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.56
Rot. Bonds9

About 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid

2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid (PubChem CID 54148408) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
PubChem CID54148408
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCCc1ccc(OCCOC)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1
InChIInChI=1S/C21H24N2O4/c1-4-15-7-10-19(27-12-11-26-3)18(13-15)21(2,20(24)25)23-17-8-5-16(14-22)6-9-17/h5-10,13,23H,4,11-12H2,1-3H3,(H,24,25)
InChIKeyOFZSFYOPODNXTR-UHFFFAOYSA-N
XLogP3.56
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
CID 54422770
2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
CID 90815896
2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
CID 57149041
2-[(4-cyanophenyl)methylsulfanyl]-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]acetamide
CID 146084163
2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
CID 54414433
4-(2-tert-butyl-4-ethylphenoxy)benzonitrile
CID 20989459
2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid
CID 90761334
N-[5-cyano-2-(2-methoxyethoxy)phenyl]furan-2-carboxamide
CID 86788421
methyl 5-cyano-2-hydroxybenzoate;methyl 5-cyano-2-(2-methoxyethoxy)benzoate
CID 68720166
2-(4-cyano-2-methoxyphenoxy)-N-(4-ethylphenyl)acetamide
CID 2492527
2-(4-cyanoanilino)-2-(3-ethyl-4-propan-2-yloxyphenyl)butanoic acid
CID 54119179

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid (CID 54148408) is 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid is CCc1ccc(OCCOC)c(C(C)(Nc2ccc(C#N)cc2)C(=O)O)c1.
What is the InChIKey of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid?
The InChIKey is OFZSFYOPODNXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-15-7-10-19(27-12-11-26-3)18(13-15)21(2,20(24)25)23-17-8-5-16(14-22)6-9-17/h5-10,13,23H,4,11-12H2,1-3H3,(H,24,25).
What are the key properties of 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid?
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid has a molecular weight of 368.43 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 54148408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).