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

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

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Related Compounds

4-(4-amino-3-chlorophenoxy)-N,N-dimethylpyridine-2-carboxamide
CID 62113277
4-(4-bromophenoxy)-N,N-dimethylpyridine-2-carboxamide
CID 43395714
N,N-dimethyl-4-[2-[methyl(propan-2-yl)amino]ethylamino]pyridine-2-carboxamide
CID 62642740
N,N-dimethyl-4-[3-(methylaminomethyl)phenoxy]pyridine-2-carboxamide
CID 106486623
N,N-dimethyl-4-(3-phenylpropylamino)pyridine-2-carboxamide
CID 60704743
N,N-dimethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxamide
CID 63828084
3-[2-methylpropyl-(4-phenoxypyridine-2-carbonyl)amino]propanoic acid
CID 120516393
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
4-[(2-amino-2-methylpropyl)amino]-N,N-dimethylpyridine-2-carboxamide
CID 113282785
4-(2-hydroxypropylamino)-N,N-dimethylpyridine-2-carboxamide
CID 43395771
N,N-dimethyl-4-[[2-(methylamino)-2-oxoethyl]amino]pyridine-2-carboxamide
CID 43395819
2-[1-[[2-(dimethylcarbamoyl)-4-pyridinyl]amino]cyclobutyl]acetic acid
CID 79846030

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).