2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid

C20H19Cl2N3O4 — CID 54414433

IUPAC2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
SMILESCN(C)C(=O)COc1c(Cl)cc(Cl)cc1C(C)(Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C20H19Cl2N3O4/c1-20(19(27)28,24-14-6-4-12(10-23)5-7-14)15-8-13(21)9-16(22)18(15)29-11-17(26)25(2)3/h4-9,24H,11H2,1-3H3,(H,27,28)
InChIKeyVWKCARHYJIKAKM-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.74
Rot. Bonds7

About 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid

2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 54414433) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
PubChem CID54414433
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Name2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid
SMILESCN(C)C(=O)COc1c(Cl)cc(Cl)cc1C(C)(Nc1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C20H19Cl2N3O4/c1-20(19(27)28,24-14-6-4-12(10-23)5-7-14)15-8-13(21)9-16(22)18(15)29-11-17(26)25(2)3/h4-9,24H,11H2,1-3H3,(H,27,28)
InChIKeyVWKCARHYJIKAKM-UHFFFAOYSA-N
XLogP3.74
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanoanilino)-2-[2-(2-hydroxyethoxy)-3,5-diiodophenyl]propanoic acid
CID 90815896
2-(4-cyanoanilino)-2-(2,5-dimethoxyphenyl)propanoic acid
CID 54054061
2-(4-cyanoanilino)-2-[5-ethyl-2-(2-methoxyethoxy)phenyl]propanoic acid
CID 54148408
2-(4-cyanoanilino)-2-[5-ethyl-2-hydroxy-3-(2-methylpropyl)phenyl]propanoic acid
CID 54422770
2-(4-cyanophenoxy)-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 55584400
2-(2,6-dichlorophenoxy)-N,N-dimethylacetamide
CID 78765476
2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 52732261
2-(4-cyanoanilino)-2-[3-(2-hydroxyethoxy)-4-propan-2-yloxyphenyl]propanoic acid
CID 57149041
4-(4-cyanoanilino)-N,N-dimethylbutanamide
CID 54983863
4-[2-(4-chloro-2,6-dimethylphenoxy)acetyl]benzonitrile
CID 62030810
2-(4-cyanoanilino)-2-[4,5-dimethoxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propanoic acid
CID 90761334
5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 67479389

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid (CID 54414433) is 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid is CN(C)C(=O)COc1c(Cl)cc(Cl)cc1C(C)(Nc1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is VWKCARHYJIKAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-20(19(27)28,24-14-6-4-12(10-23)5-7-14)15-8-13(21)9-16(22)18(15)29-11-17(26)25(2)3/h4-9,24H,11H2,1-3H3,(H,27,28).
What are the key properties of 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid?
2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 436.30 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-2-[3,5-dichloro-2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 54414433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).