2-(N-acetyl-2,4-dichloroanilino)butanoic acid

C12H13Cl2NO3 — CID 22492150

IUPAC2-(N-acetyl-2,4-dichloroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C(C)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-3-10(12(17)18)15(7(2)16)11-5-4-8(13)6-9(11)14/h4-6,10H,3H2,1-2H3,(H,17,18)
InChIKeyWPHMLRVMZCNFPR-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.21
Rot. Bonds4

About 2-(N-acetyl-2,4-dichloroanilino)butanoic acid

2-(N-acetyl-2,4-dichloroanilino)butanoic acid (PubChem CID 22492150) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 2-(N-acetyl-2,4-dichloroanilino)butanoic acid.

Molecular Properties

Compound Name2-(N-acetyl-2,4-dichloroanilino)butanoic acid
PubChem CID22492150
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name2-(N-acetyl-2,4-dichloroanilino)butanoic acid
SMILESCCC(C(=O)O)N(C(C)=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-3-10(12(17)18)15(7(2)16)11-5-4-8(13)6-9(11)14/h4-6,10H,3H2,1-2H3,(H,17,18)
InChIKeyWPHMLRVMZCNFPR-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-acetyl-4-chloroanilino)butanoic acid
CID 22492313
2-[1-(2,4-dichlorophenyl)ethyl-methylamino]butanoic acid
CID 65067886
(2R)-2-(2,4-dichloro-N-ethylanilino)propanoic acid
CID 125045037
(2R)-2-(4-chloro-2-methyl-N-propylanilino)butanoic acid
CID 125045200
N-(2,4-dichlorophenyl)-N-propan-2-ylcarbamoyl chloride
CID 56949574
2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid
CID 55182350
3-(N-acetyl-2,4-dichloroanilino)-N-butan-2-ylpropanamide
CID 113133839
2-[acetyl(thiophen-3-yl)amino]butanoic acid
CID 22492234
3-(N-acetyl-2,4-dichloroanilino)-N-pentylpropanamide
CID 113133885
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
2-(N-acetyl-2,4-dichloroanilino)-N-propan-2-ylacetamide
CID 113179538
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
CID 107986601

Frequently Asked Questions

What is the IUPAC name of 2-(N-acetyl-2,4-dichloroanilino)butanoic acid?
The IUPAC name of 2-(N-acetyl-2,4-dichloroanilino)butanoic acid (CID 22492150) is 2-(N-acetyl-2,4-dichloroanilino)butanoic acid.
What is the SMILES notation for 2-(N-acetyl-2,4-dichloroanilino)butanoic acid?
The canonical SMILES for 2-(N-acetyl-2,4-dichloroanilino)butanoic acid is CCC(C(=O)O)N(C(C)=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-(N-acetyl-2,4-dichloroanilino)butanoic acid?
The InChIKey is WPHMLRVMZCNFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-3-10(12(17)18)15(7(2)16)11-5-4-8(13)6-9(11)14/h4-6,10H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(N-acetyl-2,4-dichloroanilino)butanoic acid?
2-(N-acetyl-2,4-dichloroanilino)butanoic acid has a molecular weight of 290.15 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-acetyl-2,4-dichloroanilino)butanoic acid is sourced from PubChem (CID 22492150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).