3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid

C17H17Cl2N3O4 — CID 155591642

IUPAC3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid
SMILESCN(C)C(=O)c1cc(Oc2c(Cl)cc(NCCC(=O)O)cc2Cl)ccn1
InChIInChI=1S/C17H17Cl2N3O4/c1-22(2)17(25)14-9-11(3-5-21-14)26-16-12(18)7-10(8-13(16)19)20-6-4-15(23)24/h3,5,7-9,20H,4,6H2,1-2H3,(H,23,24)
InChIKeyYWDDFJNNEDAUOB-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.77
Rot. Bonds7

About 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid

3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid (PubChem CID 155591642) has the molecular formula C17H17Cl2N3O4 and a molecular weight of 398.25 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid
PubChem CID155591642
Molecular FormulaC17H17Cl2N3O4
Molecular Weight398.25 g/mol
Exact Mass397.06
IUPAC Name3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid
SMILESCN(C)C(=O)c1cc(Oc2c(Cl)cc(NCCC(=O)O)cc2Cl)ccn1
InChIInChI=1S/C17H17Cl2N3O4/c1-22(2)17(25)14-9-11(3-5-21-14)26-16-12(18)7-10(8-13(16)19)20-6-4-15(23)24/h3,5,7-9,20H,4,6H2,1-2H3,(H,23,24)
InChIKeyYWDDFJNNEDAUOB-UHFFFAOYSA-N
XLogP3.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid (CID 155591642) is 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid is CN(C)C(=O)c1cc(Oc2c(Cl)cc(NCCC(=O)O)cc2Cl)ccn1.
What is the InChIKey of 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid?
The InChIKey is YWDDFJNNEDAUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4/c1-22(2)17(25)14-9-11(3-5-21-14)26-16-12(18)7-10(8-13(16)19)20-6-4-15(23)24/h3,5,7-9,20H,4,6H2,1-2H3,(H,23,24).
What are the key properties of 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid?
3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid has a molecular weight of 398.25 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[[2-(dimethylcarbamoyl)-4-pyridinyl]oxy]anilino]propanoic acid is sourced from PubChem (CID 155591642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).